GENERAL INFO
Title:
000105416
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86773
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 8 N 2 O 5
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:
-908.367468452
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2027
3.6875
3.2183
5.3673
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.4259
-108.2094
-100.8543
10.8240
14.7192
-2.3757
JOB
|
Energies
Energy
Value
Units
SCF Done:
-908.367473337
Eh
Zero-point correction
0.175400
Eh
Thermal correction to Energy
0.192475
Eh
Thermal correction to Enthalpy
0.193419
Eh
Thermal correction to Gibbs Free Energy
0.127474
Eh
Sum of electronic and zero-point Energies
-908.192073
Eh
Sum of electronic and thermal Energies
-908.174998
Eh
Sum of electronic and thermal Enthalpies
-908.174054
Eh
Sum of electronic and thermal Free Energies
-908.239999
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0882
33.1723
49.1889
62.5907
72.2765
83.0489
87.9151
104.9760
130.4313
152.4280
205.9752
221.8357
235.7451
265.0033
283.9149
362.2197
379.8329
404.2483
421.3635
451.5828
458.1137
495.3415
524.9809
563.4304
622.7503
650.4647
672.2796
681.7515
705.5147
747.9650
785.1005
826.0586
847.2794
860.9269
890.0593
909.4932
979.6359
991.6660
1006.4422
1013.7933
1031.2413
1090.4863
1114.3766
1115.8739
1124.6788
1152.6798
1183.9458
1189.1213
1213.0259
1236.5006
1277.7029
1303.1360
1371.1610
1404.3452
1412.7083
1423.1895
1453.9789
1462.0470
1476.4165
1584.4067
1604.0310
1617.1249
1673.7787
2204.4102
3012.1206
3012.9862
3119.3849
3160.7783
3162.8435
3165.9925
3187.9168
3190.4057
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6193
-3.0043
3.5946
5.3673
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.4338
-109.3843
-103.3436
9.5784
-16.7354
5.4211
Report data
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