GENERAL INFO

Title: 000101482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -681.309190942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7212 -91.4528 -96.9853 -29.3851 0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -681.309192709 Eh
Zero-point correction 0.195748 Eh
Thermal correction to Energy 0.208978 Eh
Thermal correction to Enthalpy 0.209922 Eh
Thermal correction to Gibbs Free Energy 0.153886 Eh
Sum of electronic and zero-point Energies -681.113444 Eh
Sum of electronic and thermal Energies -681.100215 Eh
Sum of electronic and thermal Enthalpies -681.099271 Eh
Sum of electronic and thermal Free Energies -681.155306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4967 -91.6771 -96.9854 -29.3279 0.0005 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License