GENERAL INFO

Title: 000262440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N6
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: -558.802545451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5577 -1.3476 -0.0001 2.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5530 -60.9494 -69.5176 8.9091 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -558.802535852 Eh
Zero-point correction 0.107622 Eh
Thermal correction to Energy 0.116644 Eh
Thermal correction to Enthalpy 0.117588 Eh
Thermal correction to Gibbs Free Energy 0.073221 Eh
Sum of electronic and zero-point Energies -558.694914 Eh
Sum of electronic and thermal Energies -558.685892 Eh
Sum of electronic and thermal Enthalpies -558.684948 Eh
Sum of electronic and thermal Free Energies -558.729315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3298 1.7116 0.0001 2.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5554 -64.1654 -69.5169 -11.8031 -0.0006 0.0001

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