GENERAL INFO

Title: 000153117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 5 O 3
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: -807.473926343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5543 -5.6370 -0.0013 9.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9810 -95.0084 -93.4938 -7.7693 -0.0078 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -807.473926858 Eh
Zero-point correction 0.158118 Eh
Thermal correction to Energy 0.171526 Eh
Thermal correction to Enthalpy 0.172471 Eh
Thermal correction to Gibbs Free Energy 0.116996 Eh
Sum of electronic and zero-point Energies -807.315809 Eh
Sum of electronic and thermal Energies -807.302400 Eh
Sum of electronic and thermal Enthalpies -807.301456 Eh
Sum of electronic and thermal Free Energies -807.356931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5449 -5.6495 -0.0004 9.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6792 -95.1171 -93.4938 -7.3817 -0.0063 -0.0007

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