GENERAL INFO

Title: 000283158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O
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: -525.809316767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4016 -3.6372 -0.0001 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5032 -62.6427 -64.1654 -3.5036 0.0049 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -525.809312417 Eh
Zero-point correction 0.123402 Eh
Thermal correction to Energy 0.132310 Eh
Thermal correction to Enthalpy 0.133254 Eh
Thermal correction to Gibbs Free Energy 0.089438 Eh
Sum of electronic and zero-point Energies -525.685910 Eh
Sum of electronic and thermal Energies -525.677003 Eh
Sum of electronic and thermal Enthalpies -525.676058 Eh
Sum of electronic and thermal Free Energies -525.719874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3066 3.6724 0.0003 3.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4626 -63.1836 -64.1655 3.5167 -0.0019 -0.0003

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