GENERAL INFO

Title: 000019497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -603.955396245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3322 2.2593 0.5335 6.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5621 -79.2843 -92.0557 8.7655 4.1945 8.1036

JOB |

Energies

Energy Value Units
SCF Done: -603.955388524 Eh
Zero-point correction 0.157890 Eh
Thermal correction to Energy 0.171229 Eh
Thermal correction to Enthalpy 0.172173 Eh
Thermal correction to Gibbs Free Energy 0.115689 Eh
Sum of electronic and zero-point Energies -603.797498 Eh
Sum of electronic and thermal Energies -603.784159 Eh
Sum of electronic and thermal Enthalpies -603.783215 Eh
Sum of electronic and thermal Free Energies -603.839699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4860 -1.8478 -0.0200 6.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0731 -73.7776 -95.9298 -8.9192 -0.1101 0.2228

Report data Creative Commons License
This HTML file Creative Commons License