GENERAL INFO

Title: 000147195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78203
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: -681.412584544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7150 2.2000 0.0003 3.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5537 -83.2486 -99.7913 7.0360 -0.0011 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -681.412604836 Eh
Zero-point correction 0.199868 Eh
Thermal correction to Energy 0.212200 Eh
Thermal correction to Enthalpy 0.213144 Eh
Thermal correction to Gibbs Free Energy 0.162124 Eh
Sum of electronic and zero-point Energies -681.212736 Eh
Sum of electronic and thermal Energies -681.200405 Eh
Sum of electronic and thermal Enthalpies -681.199461 Eh
Sum of electronic and thermal Free Energies -681.250481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6692 2.2554 0.0003 3.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4012 -83.6209 -99.7919 6.4884 -0.0008 0.0006

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