GENERAL INFO

Title: 000114754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90072
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: -681.406931070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0382 -87.5899 -99.7888 4.0390 0.0038 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -681.406931726 Eh
Zero-point correction 0.199346 Eh
Thermal correction to Energy 0.211909 Eh
Thermal correction to Enthalpy 0.212853 Eh
Thermal correction to Gibbs Free Energy 0.161365 Eh
Sum of electronic and zero-point Energies -681.207586 Eh
Sum of electronic and thermal Energies -681.195023 Eh
Sum of electronic and thermal Enthalpies -681.194079 Eh
Sum of electronic and thermal Free Energies -681.245567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9084 -87.7195 -99.7892 3.0762 -0.0038 -0.0005

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