GENERAL INFO
Title:
000059846
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37492
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 11 N 3 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.77267519
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0854
-5.1680
-2.7844
7.1520
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.0272
-144.3182
-137.7748
32.5766
-22.0870
5.5818
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.77268674
Eh
Zero-point correction
0.216545
Eh
Thermal correction to Energy
0.238455
Eh
Thermal correction to Enthalpy
0.239399
Eh
Thermal correction to Gibbs Free Energy
0.161524
Eh
Sum of electronic and zero-point Energies
-1760.556141
Eh
Sum of electronic and thermal Energies
-1760.534232
Eh
Sum of electronic and thermal Enthalpies
-1760.533288
Eh
Sum of electronic and thermal Free Energies
-1760.611163
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6126
23.7285
27.1880
36.7953
43.4046
63.4846
83.6644
96.5830
97.1744
122.6994
126.1862
159.8852
181.1721
193.9270
231.7741
236.0291
250.8878
255.6892
268.8634
309.7966
312.5699
334.9894
350.2493
391.4563
406.9851
414.3484
437.2257
453.4295
470.5818
492.1424
495.5970
558.5731
578.7511
599.0342
605.2550
668.8678
702.4069
731.6032
752.0649
767.3298
777.7651
792.6976
799.5707
802.5291
819.2110
845.5384
848.1455
898.1463
909.5605
918.2712
976.1616
1018.7557
1034.4878
1045.3927
1053.5542
1073.3902
1106.3694
1113.4223
1129.2152
1136.2457
1166.6735
1237.8968
1251.7923
1284.5204
1355.9322
1368.5461
1400.7879
1404.7318
1441.3203
1467.3033
1472.0652
1479.8360
1487.4909
1533.6444
1556.7265
1565.7115
1616.7661
1657.4923
1666.6316
2998.6092
3019.7248
3080.3626
3095.0461
3111.8598
3162.7125
3164.1085
3185.8202
3369.0733
3468.6662
3537.1540
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9343
5.2793
2.7927
7.1518
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.1738
-144.0606
-137.9381
-33.6360
21.9766
3.2787
Report data
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