GENERAL INFO

Title: 000019496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 5 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: -768.985124621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2998 0.0129 2.9842 3.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5646 -95.5241 -91.9809 -0.0436 -7.0004 0.0643

JOB |

Energies

Energy Value Units
SCF Done: -768.985124931 Eh
Zero-point correction 0.131112 Eh
Thermal correction to Energy 0.144687 Eh
Thermal correction to Enthalpy 0.145631 Eh
Thermal correction to Gibbs Free Energy 0.088317 Eh
Sum of electronic and zero-point Energies -768.854013 Eh
Sum of electronic and thermal Energies -768.840438 Eh
Sum of electronic and thermal Enthalpies -768.839494 Eh
Sum of electronic and thermal Free Energies -768.896808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3060 -0.0097 2.9815 3.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2413 -95.5243 -92.1346 -0.0218 7.3997 -0.0637

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