GENERAL INFO
Title:
000058382
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35380
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 10 N 2 O 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:
-570.031550296
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5297
-0.4771
-0.8753
1.1289
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.1518
-72.3053
-65.4508
2.5139
-1.3751
-1.3137
JOB
|
Energies
Energy
Value
Units
SCF Done:
-570.031590679
Eh
Zero-point correction
0.173497
Eh
Thermal correction to Energy
0.184470
Eh
Thermal correction to Enthalpy
0.185414
Eh
Thermal correction to Gibbs Free Energy
0.134285
Eh
Sum of electronic and zero-point Energies
-569.858093
Eh
Sum of electronic and thermal Energies
-569.847121
Eh
Sum of electronic and thermal Enthalpies
-569.846177
Eh
Sum of electronic and thermal Free Energies
-569.897305
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.2399
36.8942
54.8221
74.0385
141.7026
180.2055
235.9578
306.1891
346.6026
441.3319
500.6334
595.6268
623.5245
641.1301
667.0836
717.3669
721.2816
735.2051
821.9797
830.8243
837.8259
870.4161
876.8363
884.4097
911.9282
935.7156
945.9153
992.9783
1027.7200
1043.2250
1065.4042
1082.9722
1133.1837
1156.0844
1179.3708
1197.3380
1215.4968
1224.3292
1284.3714
1301.4643
1315.3770
1357.5253
1368.0246
1436.3303
1475.4257
1482.8888
1487.2260
1493.6156
1589.6693
1674.3273
2995.0622
3026.0490
3026.6382
3045.8996
3095.1262
3100.5734
3220.0798
3238.8123
3266.0552
3590.2356
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5398
0.4836
-0.8660
1.1292
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.1775
-66.1749
-71.5508
2.4120
1.4816
-2.5812
Report data
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