GENERAL INFO
Title:
000105532
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86724
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 N 2 O 6
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:
-908.511857796
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3480
5.1742
-2.5137
8.5667
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.8175
-104.4970
-97.9921
6.9135
0.2943
-4.2137
JOB
|
Energies
Energy
Value
Units
SCF Done:
-908.511868654
Eh
Zero-point correction
0.191791
Eh
Thermal correction to Energy
0.208251
Eh
Thermal correction to Enthalpy
0.209195
Eh
Thermal correction to Gibbs Free Energy
0.145105
Eh
Sum of electronic and zero-point Energies
-908.320077
Eh
Sum of electronic and thermal Energies
-908.303618
Eh
Sum of electronic and thermal Enthalpies
-908.302674
Eh
Sum of electronic and thermal Free Energies
-908.366764
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.8101
34.5196
45.1863
57.0733
69.5873
98.6652
110.3745
135.7225
150.2517
162.3365
210.3398
252.0763
268.8732
283.2103
302.6297
328.6506
371.1820
385.3918
445.4701
491.8054
514.6395
519.2870
594.1553
635.6561
655.0262
672.3528
710.6557
747.0497
750.5994
758.3997
805.0517
831.4460
864.0764
908.5492
954.1099
983.2949
995.3539
1013.4063
1056.2001
1064.6380
1107.3755
1115.2398
1122.1030
1149.1102
1157.9506
1203.2282
1204.3361
1218.1331
1249.2219
1262.9120
1268.0092
1357.1351
1361.1368
1373.8509
1388.7208
1401.1159
1433.5036
1438.8417
1445.2692
1458.9228
1461.2132
1477.4717
1480.2233
1582.8725
1612.3794
2928.2106
2937.0858
2986.2827
2997.6633
3013.7902
3064.7523
3114.2036
3172.5671
3187.7194
3190.0202
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6107
-5.0925
-1.9383
8.5669
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.0775
-104.0498
-98.3670
6.8895
-0.5356
3.8659
Report data
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