GENERAL INFO
Title:
000056038
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36765
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 32 N 3 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:
-1227.87551110
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-21.1100
-2.9786
-0.8398
21.3356
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
39.1380
-127.1003
-126.7896
-11.7262
-2.4314
-0.6202
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1227.87551039
Eh
Zero-point correction
0.467149
Eh
Thermal correction to Energy
0.492591
Eh
Thermal correction to Enthalpy
0.493535
Eh
Thermal correction to Gibbs Free Energy
0.407539
Eh
Sum of electronic and zero-point Energies
-1227.408361
Eh
Sum of electronic and thermal Energies
-1227.382920
Eh
Sum of electronic and thermal Enthalpies
-1227.381975
Eh
Sum of electronic and thermal Free Energies
-1227.467972
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-34.3831
5.7249
13.9326
25.7067
37.5311
61.2500
69.1810
70.3705
84.1659
88.6305
102.2429
107.1844
132.3013
143.1416
144.9459
155.2620
163.4133
165.5499
211.3890
218.1338
231.2514
234.7380
250.9650
266.1057
284.7735
296.5336
323.1299
336.4855
364.4191
369.0771
406.3689
435.0397
456.3171
469.0903
490.5607
533.2625
553.1013
555.0682
558.7242
587.8062
666.0549
720.8230
737.3788
751.7451
771.6251
772.9022
785.0679
790.3734
817.6116
859.4763
863.2846
868.7006
882.4651
905.1252
928.1571
931.3500
952.0043
992.2923
1010.1831
1016.5101
1019.0227
1025.1155
1029.4825
1034.6869
1046.7565
1049.6005
1064.6686
1066.4487
1073.0342
1077.4592
1086.0840
1118.6963
1145.8613
1166.7081
1176.5102
1176.8442
1189.3596
1224.4439
1236.8573
1239.3807
1251.9085
1273.7060
1282.0740
1286.7671
1290.0605
1299.8588
1305.4224
1328.8277
1335.1745
1349.9992
1351.6853
1355.3486
1360.8901
1368.8201
1374.4902
1377.8150
1395.1337
1399.6925
1413.3450
1414.0332
1417.7419
1443.5026
1445.4801
1456.1224
1458.8921
1466.0717
1466.2637
1468.6640
1469.0242
1472.9713
1474.6474
1476.5143
1480.0532
1482.3070
1485.4727
1487.2810
1489.0899
1491.3411
1498.6748
1511.1156
1560.4011
2968.9880
2980.0378
2990.6184
2993.3662
2995.2221
3006.9190
3007.3894
3008.1162
3014.0691
3031.9409
3036.1647
3038.4811
3040.9092
3041.3813
3043.7687
3060.0666
3069.9727
3078.0505
3092.7766
3094.7751
3095.2515
3095.6454
3098.5883
3099.8753
3104.1353
3109.0933
3110.7541
3119.5431
3121.2674
3123.5473
3125.7204
3168.6494
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-20.5253
3.1657
0.4285
20.7725
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
33.6330
-126.5732
-126.7449
12.4796
1.3223
-0.7902
Report data
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