GENERAL INFO
Title:
000053535
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35262
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 11 N 1 O 5 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:
-1405.82202303
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3459
-0.7631
3.6370
3.7323
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.1645
-150.7155
-134.2282
-25.4948
-0.7609
-1.6710
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1405.82201133
Eh
Zero-point correction
0.232207
Eh
Thermal correction to Energy
0.251608
Eh
Thermal correction to Enthalpy
0.252553
Eh
Thermal correction to Gibbs Free Energy
0.179790
Eh
Sum of electronic and zero-point Energies
-1405.589805
Eh
Sum of electronic and thermal Energies
-1405.570403
Eh
Sum of electronic and thermal Enthalpies
-1405.569459
Eh
Sum of electronic and thermal Free Energies
-1405.642221
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.2170
18.8549
20.6493
47.5651
56.9435
66.0383
72.5208
115.2939
138.4095
162.9538
166.9435
181.8787
201.8962
256.7191
287.2812
297.7732
328.7248
339.0889
390.4934
429.1315
437.7218
453.1978
492.0945
510.4662
538.8066
554.6146
563.8167
590.7588
598.5367
634.6709
644.6234
661.7656
681.2664
687.0340
691.2815
721.7946
724.1875
728.7337
752.4986
776.4577
790.8842
833.1953
839.7979
854.5843
875.8706
887.8112
905.2519
919.9734
929.7494
966.3215
980.8359
1028.8844
1052.5876
1064.9592
1080.6036
1085.8891
1096.7924
1122.0480
1158.3014
1195.5556
1223.2274
1230.8366
1248.0349
1275.0134
1294.5979
1308.3955
1336.7012
1340.8446
1357.5276
1385.4189
1395.2264
1443.2070
1449.8981
1452.5823
1465.9934
1489.7946
1512.6888
1534.9344
1604.5383
1629.0528
1661.9595
1736.8173
3006.0634
3038.1400
3067.6359
3104.2068
3153.4639
3172.6818
3176.2461
3184.0321
3194.2398
3233.7287
3513.5753
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3698
-0.6618
3.6546
3.7324
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.5848
-150.3447
-134.3218
-25.9610
0.3681
-0.7381
Report data
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