GENERAL INFO

Title: 000253357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158249
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: -525.766092791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6219 -5.8695 -0.0967 10.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7713 -73.6961 -64.2875 -0.2313 -0.9208 -0.7383

JOB |

Energies

Energy Value Units
SCF Done: -525.766091685 Eh
Zero-point correction 0.122410 Eh
Thermal correction to Energy 0.131709 Eh
Thermal correction to Enthalpy 0.132653 Eh
Thermal correction to Gibbs Free Energy 0.087901 Eh
Sum of electronic and zero-point Energies -525.643682 Eh
Sum of electronic and thermal Energies -525.634383 Eh
Sum of electronic and thermal Enthalpies -525.633439 Eh
Sum of electronic and thermal Free Energies -525.678190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2213 -6.4193 0.0288 10.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8720 -73.9462 -64.2875 -2.1988 -0.6556 -0.6833

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