GENERAL INFO

Title: 000001043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4
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: -449.420809212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5323 1.5160 0.0000 2.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3286 -66.1487 -57.0977 1.5407 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -449.420808708 Eh
Zero-point correction 0.096437 Eh
Thermal correction to Energy 0.103022 Eh
Thermal correction to Enthalpy 0.103966 Eh
Thermal correction to Gibbs Free Energy 0.065151 Eh
Sum of electronic and zero-point Energies -449.324372 Eh
Sum of electronic and thermal Energies -449.317787 Eh
Sum of electronic and thermal Enthalpies -449.316843 Eh
Sum of electronic and thermal Free Energies -449.355657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5398 1.5033 0.0000 2.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3601 -66.1733 -57.0977 -1.4346 -0.0001 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License