GENERAL INFO

Title: 000138106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70462
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: -831.701649571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4735 2.0042 -0.0018 7.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0290 -112.2018 -103.9603 11.4772 0.0098 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -831.701641233 Eh
Zero-point correction 0.206643 Eh
Thermal correction to Energy 0.221251 Eh
Thermal correction to Enthalpy 0.222196 Eh
Thermal correction to Gibbs Free Energy 0.165100 Eh
Sum of electronic and zero-point Energies -831.494998 Eh
Sum of electronic and thermal Energies -831.480390 Eh
Sum of electronic and thermal Enthalpies -831.479446 Eh
Sum of electronic and thermal Free Energies -831.536541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4959 1.9185 -0.0018 7.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7774 -112.5604 -103.9603 11.1897 0.0106 -0.0037

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