GENERAL INFO
Title:
000107444
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85035
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 36 N 1 O 1 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1157.97352501
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
25.7076
5.0558
2.5588
26.3247
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
63.7690
-116.5503
-121.9664
34.9943
13.3117
-0.6584
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1157.97350896
Eh
Zero-point correction
0.500484
Eh
Thermal correction to Energy
0.526466
Eh
Thermal correction to Enthalpy
0.527410
Eh
Thermal correction to Gibbs Free Energy
0.438799
Eh
Sum of electronic and zero-point Energies
-1157.473024
Eh
Sum of electronic and thermal Energies
-1157.447043
Eh
Sum of electronic and thermal Enthalpies
-1157.446099
Eh
Sum of electronic and thermal Free Energies
-1157.534710
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.6272
11.6025
21.3328
28.1163
40.8248
56.0712
65.0229
74.4806
88.2503
93.5710
107.1816
118.5646
124.6418
139.1103
146.7542
149.7119
152.4543
180.2051
221.8055
228.0420
230.9450
249.3494
262.8854
284.5282
306.6817
312.6144
317.5520
343.9512
354.4518
398.9035
404.7779
428.5514
455.6111
461.5129
469.6669
488.6441
552.3339
610.5712
669.8234
685.1742
719.6927
724.0289
734.5715
745.2613
754.1226
786.9444
817.4223
837.7698
862.3937
881.5190
888.8984
898.1279
922.2422
946.3985
959.9731
983.4663
993.1707
1005.0419
1015.7254
1022.8005
1030.2314
1050.9386
1054.6336
1061.4289
1068.8774
1073.0681
1074.4190
1079.8372
1082.3925
1111.7990
1121.3262
1122.4120
1167.8838
1182.2687
1205.3768
1207.3992
1212.1971
1222.8621
1234.1589
1238.9109
1245.3765
1254.9383
1262.3372
1266.6197
1278.3489
1280.6381
1287.3802
1289.6031
1292.0798
1297.7693
1299.4127
1308.9461
1321.0401
1335.7251
1341.7647
1350.5382
1355.0081
1355.9535
1356.7984
1390.7370
1394.6008
1413.8373
1420.1955
1426.1711
1443.4104
1448.8578
1450.9534
1457.4777
1459.2984
1459.5547
1463.3455
1464.3538
1468.8887
1469.0696
1474.8108
1476.6258
1477.8012
1480.7158
1482.0201
1485.7650
1488.2902
1491.8936
1509.0953
2950.1082
2951.3760
2953.8823
2956.4488
2957.7519
2959.8721
2966.3695
2969.0495
2973.8959
2984.7587
2986.4725
2990.3439
2997.8605
3005.6401
3008.9144
3018.0533
3019.3191
3020.6358
3021.3236
3023.9766
3026.7513
3031.7433
3041.4926
3050.8420
3069.9537
3074.0798
3089.4843
3097.1629
3103.0886
3135.9969
3138.3020
3141.0729
3143.3798
3149.9033
3153.0154
3304.0339
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-25.1606
4.9747
-2.0755
25.7315
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
58.3216
-118.3515
-121.1521
-32.7351
9.4748
1.1076
Report data
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