GENERAL INFO
Title:
000109884
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84970
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 22 N 1 O 5 S 2
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:
-1886.08841499
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8362
7.1008
3.9212
8.5931
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.1168
-116.7543
-159.1602
25.7374
18.6820
-4.7337
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1886.08841832
Eh
Zero-point correction
0.368182
Eh
Thermal correction to Energy
0.393409
Eh
Thermal correction to Enthalpy
0.394354
Eh
Thermal correction to Gibbs Free Energy
0.310839
Eh
Sum of electronic and zero-point Energies
-1885.720236
Eh
Sum of electronic and thermal Energies
-1885.695009
Eh
Sum of electronic and thermal Enthalpies
-1885.694065
Eh
Sum of electronic and thermal Free Energies
-1885.777579
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.9003
21.0598
32.3569
38.0417
50.2023
69.7600
78.0298
93.4234
111.6173
127.5663
136.0619
157.5314
180.7393
183.9922
194.1040
209.9976
221.5415
229.8832
255.8908
272.6147
285.7620
308.0480
309.6020
312.6199
326.0253
340.7779
354.2682
371.3487
386.3778
403.4096
413.5470
433.5081
440.9560
456.4251
462.1879
505.4315
529.5168
561.4251
570.0558
582.9395
617.4542
647.8264
651.3084
671.6766
679.8902
704.4391
715.7314
744.3875
766.3565
775.3277
775.7430
820.1092
825.0122
842.0836
844.5716
848.2021
852.6085
856.5905
910.7177
926.0051
926.8962
952.5863
953.7303
1002.9898
1015.2136
1019.4550
1024.4438
1044.6956
1045.4699
1069.5772
1071.3559
1078.3953
1082.3197
1099.5192
1119.1659
1140.8801
1148.4575
1171.5474
1190.4419
1229.8961
1243.6142
1246.0202
1252.3667
1253.7430
1264.8936
1273.0570
1281.6012
1302.7184
1316.9329
1320.6921
1326.9065
1335.3697
1342.9845
1350.3446
1360.5630
1368.8733
1402.4656
1407.4685
1423.6771
1433.3354
1447.0392
1456.0779
1458.7447
1460.8061
1466.5080
1471.6069
1479.2857
1480.8645
1489.3781
1499.3027
1508.4053
1594.6237
1611.3241
2983.2206
2984.2900
3000.7647
3001.7269
3002.3306
3003.3360
3006.6579
3039.3482
3055.4116
3060.1994
3060.6378
3062.6526
3064.3987
3065.5061
3070.8395
3076.3025
3106.0408
3114.9224
3152.0904
3190.0337
3194.0126
3493.3418
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5376
7.2310
4.0271
8.4183
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.2211
-116.0846
-159.3453
23.7586
17.4379
-4.2926
Report data
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