GENERAL INFO

Title: 000191875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -830.464086548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7554 -0.2502 0.0171 0.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8227 -102.9812 -105.4857 3.2202 -0.2339 -0.1468

JOB |

Energies

Energy Value Units
SCF Done: -830.464086164 Eh
Zero-point correction 0.184330 Eh
Thermal correction to Energy 0.197929 Eh
Thermal correction to Enthalpy 0.198874 Eh
Thermal correction to Gibbs Free Energy 0.142568 Eh
Sum of electronic and zero-point Energies -830.279756 Eh
Sum of electronic and thermal Energies -830.266157 Eh
Sum of electronic and thermal Enthalpies -830.265213 Eh
Sum of electronic and thermal Free Energies -830.321518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7570 0.2459 0.0010 0.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6649 -103.0185 -105.4934 -3.1254 0.0141 0.0393

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