GENERAL INFO

Title: 000235256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O4
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: -697.222955093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9276 1.6980 -0.0001 3.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1737 -77.7376 -74.8542 -0.0576 -0.0032 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -697.222954456 Eh
Zero-point correction 0.143231 Eh
Thermal correction to Energy 0.155188 Eh
Thermal correction to Enthalpy 0.156132 Eh
Thermal correction to Gibbs Free Energy 0.104400 Eh
Sum of electronic and zero-point Energies -697.079724 Eh
Sum of electronic and thermal Energies -697.067767 Eh
Sum of electronic and thermal Enthalpies -697.066822 Eh
Sum of electronic and thermal Free Energies -697.118554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9197 -1.7115 0.0001 3.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7669 -77.8269 -74.8541 0.2954 0.0033 0.0012

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