GENERAL INFO

Title: 000072489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -831.660160062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0004 -0.0015 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2855 -100.5136 -107.4498 2.2065 -0.0376 -0.1338

JOB |

Energies

Energy Value Units
SCF Done: -831.660161860 Eh
Zero-point correction 0.206590 Eh
Thermal correction to Energy 0.221664 Eh
Thermal correction to Enthalpy 0.222609 Eh
Thermal correction to Gibbs Free Energy 0.160847 Eh
Sum of electronic and zero-point Energies -831.453572 Eh
Sum of electronic and thermal Energies -831.438497 Eh
Sum of electronic and thermal Enthalpies -831.437553 Eh
Sum of electronic and thermal Free Energies -831.499315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0004 0.0015 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3111 -100.4889 -107.4490 -2.0391 0.0376 -0.1547

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