GENERAL INFO

Title: 000270568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4
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: -681.309950012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 2.7147 -2.9422 4.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1627 -95.8319 -93.8526 -13.7073 1.5819 0.2818

JOB |

Energies

Energy Value Units
SCF Done: -681.309949145 Eh
Zero-point correction 0.195520 Eh
Thermal correction to Energy 0.208833 Eh
Thermal correction to Enthalpy 0.209777 Eh
Thermal correction to Gibbs Free Energy 0.153032 Eh
Sum of electronic and zero-point Energies -681.114430 Eh
Sum of electronic and thermal Energies -681.101116 Eh
Sum of electronic and thermal Enthalpies -681.100172 Eh
Sum of electronic and thermal Free Energies -681.156917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7462 3.5679 1.7790 4.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8418 -93.3649 -94.8213 -5.1512 -13.3248 -0.3106

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