GENERAL INFO
Title:
000124608
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90714
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 33 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1232.51000046
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4028
-0.2186
1.4104
2.0012
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.5842
-136.2299
-144.3581
2.4008
-1.4013
0.4100
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1232.50982166
Eh
Zero-point correction
0.481705
Eh
Thermal correction to Energy
0.504336
Eh
Thermal correction to Enthalpy
0.505281
Eh
Thermal correction to Gibbs Free Energy
0.429664
Eh
Sum of electronic and zero-point Energies
-1232.028117
Eh
Sum of electronic and thermal Energies
-1232.005485
Eh
Sum of electronic and thermal Enthalpies
-1232.004541
Eh
Sum of electronic and thermal Free Energies
-1232.080157
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3974
31.1761
45.9149
58.4096
67.3376
75.9719
100.3703
110.2801
119.4904
150.8943
187.1485
205.1374
210.7848
214.0692
222.6516
226.7307
233.1554
247.1573
279.5427
293.1433
301.2485
325.1934
334.7189
362.3485
376.6747
418.0255
427.1686
430.3520
438.6426
453.2728
466.3092
478.4328
483.1676
539.3322
550.1095
630.1821
690.2707
711.4721
780.6138
786.4575
788.9338
797.7694
810.9044
833.7501
842.9464
854.1965
864.0892
885.6002
891.8469
895.4598
900.3922
900.9524
918.7025
920.4844
956.0626
977.3807
981.6404
1028.0089
1033.7199
1043.9215
1049.3890
1051.0335
1055.2538
1059.7592
1062.2778
1069.6869
1084.2527
1089.0200
1095.7499
1106.4810
1115.1115
1117.3327
1128.3787
1140.6928
1149.0842
1153.0411
1179.4744
1185.9095
1198.0318
1225.1430
1227.3965
1238.0727
1253.1947
1253.7988
1255.2699
1262.1308
1268.3483
1277.6467
1284.8398
1288.7943
1294.9665
1302.7671
1309.9775
1320.8492
1329.1834
1334.2024
1335.8275
1338.8862
1339.7127
1341.5766
1342.2994
1343.9775
1356.7373
1361.5356
1366.4121
1420.0952
1440.1414
1442.5457
1458.6507
1461.5694
1461.6619
1463.7373
1464.4936
1465.1381
1465.9726
1468.0340
1470.6426
1473.5086
1474.7425
1476.9027
1478.8596
1481.5671
1485.3596
2852.7235
2861.1368
2877.9718
2957.3473
2961.2372
2961.5434
2961.8149
2962.3493
2965.5466
2966.7171
2967.4842
2970.7702
2975.8499
2977.8318
2980.6705
2982.0707
3020.6917
3021.2202
3022.6569
3023.2172
3025.4965
3029.6733
3030.6850
3031.9726
3036.7020
3037.6120
3040.2768
3041.1304
3048.8038
3050.4095
3080.0634
3086.2063
3124.4397
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3773
-0.2746
-1.4263
2.0017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.3693
-136.6575
-144.0391
1.4361
1.3522
1.0660
Report data
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