GENERAL INFO

Title: 000147120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 4 O 2
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: -907.767185379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1327 0.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6925 -94.5016 -118.5683 -6.1755 -0.0008 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -907.767181194 Eh
Zero-point correction 0.219048 Eh
Thermal correction to Energy 0.233901 Eh
Thermal correction to Enthalpy 0.234846 Eh
Thermal correction to Gibbs Free Energy 0.173910 Eh
Sum of electronic and zero-point Energies -907.548133 Eh
Sum of electronic and thermal Energies -907.533280 Eh
Sum of electronic and thermal Enthalpies -907.532336 Eh
Sum of electronic and thermal Free Energies -907.593271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1327 0.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7885 -94.4053 -118.5866 -5.4354 0.0008 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License