GENERAL INFO

Title: 000253286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4
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: -450.622470957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5990 -4.6920 -0.3675 5.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1335 -58.2868 -58.3176 -11.1002 -0.4140 -0.5409

JOB |

Energies

Energy Value Units
SCF Done: -450.622450393 Eh
Zero-point correction 0.118857 Eh
Thermal correction to Energy 0.125888 Eh
Thermal correction to Enthalpy 0.126832 Eh
Thermal correction to Gibbs Free Energy 0.087296 Eh
Sum of electronic and zero-point Energies -450.503593 Eh
Sum of electronic and thermal Energies -450.496562 Eh
Sum of electronic and thermal Enthalpies -450.495618 Eh
Sum of electronic and thermal Free Energies -450.535154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 -4.9916 0.0019 5.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4360 -61.9277 -58.2601 9.8538 -0.0024 -0.0045

Report data Creative Commons License
This HTML file Creative Commons License