GENERAL INFO
Title:
000108685
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85826
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 17 N 1 O 2 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:
-1259.89464552
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2632
5.7099
-3.1201
6.8892
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.0274
-130.1003
-139.9366
3.9716
-21.6045
8.8347
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1259.89466901
Eh
Zero-point correction
0.294603
Eh
Thermal correction to Energy
0.314747
Eh
Thermal correction to Enthalpy
0.315691
Eh
Thermal correction to Gibbs Free Energy
0.245008
Eh
Sum of electronic and zero-point Energies
-1259.600066
Eh
Sum of electronic and thermal Energies
-1259.579922
Eh
Sum of electronic and thermal Enthalpies
-1259.578978
Eh
Sum of electronic and thermal Free Energies
-1259.649661
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8829
30.9003
36.4608
67.4490
99.0443
100.7212
119.0120
152.0536
164.5266
188.8475
193.1106
211.9446
226.0745
234.8078
243.7852
257.6004
262.7929
290.3775
296.8598
323.9372
365.8235
385.2834
393.0320
404.3718
453.3243
471.0503
491.8477
525.6101
532.7424
570.6178
603.2827
607.0084
626.7163
656.6403
668.5869
689.0018
693.4315
763.8402
776.2769
782.9778
796.0131
843.3775
852.3943
855.2926
915.2002
922.7064
933.6695
935.6821
944.2444
969.9344
979.6612
982.8817
998.0436
998.9396
1004.3787
1008.9181
1037.0397
1040.4766
1049.6810
1073.5547
1075.6164
1119.2550
1138.9564
1148.8956
1172.6011
1175.3453
1197.1908
1237.2402
1249.9657
1283.5320
1300.2013
1376.4226
1383.4453
1388.1562
1396.2522
1402.0509
1416.8537
1435.7960
1437.8544
1448.5563
1453.1607
1453.6255
1463.8423
1469.6060
1482.1393
1484.3094
1543.4227
1578.3130
1585.3627
1605.5473
1616.3621
2975.6385
2981.5698
2983.2423
3046.8242
3077.1189
3081.0234
3087.3874
3091.0435
3114.1903
3135.2064
3139.2810
3145.3353
3151.4847
3153.8981
3162.7442
3172.9977
3173.9688
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5061
5.7839
-2.7788
6.8888
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.2594
-130.4473
-138.3079
5.6463
-21.3223
7.8125
Report data
This HTML file