GENERAL INFO

Title: 000096306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64411
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: -681.310072017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7631 -76.8757 -97.0219 11.8384 0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -681.310072001 Eh
Zero-point correction 0.196031 Eh
Thermal correction to Energy 0.209179 Eh
Thermal correction to Enthalpy 0.210123 Eh
Thermal correction to Gibbs Free Energy 0.154190 Eh
Sum of electronic and zero-point Energies -681.114041 Eh
Sum of electronic and thermal Energies -681.100893 Eh
Sum of electronic and thermal Enthalpies -681.099949 Eh
Sum of electronic and thermal Free Energies -681.155882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7638 -76.8750 -97.0219 -11.8370 -0.0003 -0.0008

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