GENERAL INFO

Title: 000181108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106359
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: -681.350446778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6273 -78.2395 -99.5862 -18.4227 -0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -681.350445148 Eh
Zero-point correction 0.198366 Eh
Thermal correction to Energy 0.208910 Eh
Thermal correction to Enthalpy 0.209854 Eh
Thermal correction to Gibbs Free Energy 0.161283 Eh
Sum of electronic and zero-point Energies -681.152079 Eh
Sum of electronic and thermal Energies -681.141536 Eh
Sum of electronic and thermal Enthalpies -681.140591 Eh
Sum of electronic and thermal Free Energies -681.189162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3492 -78.5174 -99.5862 18.8336 -0.0013 -0.0003

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