GENERAL INFO
Title:
000056987
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36189
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 17 N 3 O 6 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:
-1839.46727592
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3973
-3.2956
-3.0743
6.2967
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.7860
-134.6337
-153.2565
-5.8640
-0.4664
2.2092
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1839.46725860
Eh
Zero-point correction
0.283875
Eh
Thermal correction to Energy
0.309386
Eh
Thermal correction to Enthalpy
0.310330
Eh
Thermal correction to Gibbs Free Energy
0.221784
Eh
Sum of electronic and zero-point Energies
-1839.183383
Eh
Sum of electronic and thermal Energies
-1839.157873
Eh
Sum of electronic and thermal Enthalpies
-1839.156929
Eh
Sum of electronic and thermal Free Energies
-1839.245475
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.5850
3.0406
16.8204
21.9945
29.0379
43.5837
51.1080
56.8725
61.4982
80.6713
87.7300
101.4694
107.2552
112.2255
141.4896
165.6680
169.2990
191.1422
197.1228
202.0867
217.5342
225.1383
243.7490
267.6229
290.4823
299.5486
317.5054
319.8731
341.8372
358.5816
380.3542
435.1933
464.5625
512.0689
532.9187
538.4954
539.0871
549.3683
559.5302
594.5216
614.0958
628.0395
642.5226
716.1296
731.7305
759.9260
778.9632
788.6224
799.9889
845.6540
895.2618
905.6511
911.1761
924.3279
970.4866
988.9893
999.7225
1002.1199
1039.2009
1054.5181
1069.3668
1074.0398
1105.8965
1111.7514
1117.4449
1138.3540
1154.6575
1157.5210
1183.9969
1196.3697
1217.6635
1227.5920
1257.2742
1278.6285
1291.6594
1318.1392
1320.0768
1329.2017
1351.5791
1390.4502
1422.9607
1430.4760
1439.8596
1450.3272
1453.9272
1455.2013
1461.4167
1466.5474
1470.4707
1475.8148
1477.0855
1487.2807
1642.4477
1649.4145
2967.8870
2976.1926
2978.6664
2987.7681
3011.8472
3012.0109
3012.2660
3040.1516
3066.1434
3072.7871
3074.4877
3077.3006
3119.7059
3123.6324
3160.7312
3495.5116
3529.6838
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5877
-3.8068
-2.0269
6.2966
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.7708
-135.7203
-153.8823
-5.2064
2.5458
-3.2800
Report data
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