GENERAL INFO

Title: 000265820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4O
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: -755.228634118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3417 -9.1850 -0.0012 9.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6980 -108.5092 -90.2381 -9.8192 0.0068 -0.0160

JOB |

Energies

Energy Value Units
SCF Done: -755.228634627 Eh
Zero-point correction 0.177906 Eh
Thermal correction to Energy 0.190055 Eh
Thermal correction to Enthalpy 0.191000 Eh
Thermal correction to Gibbs Free Energy 0.138739 Eh
Sum of electronic and zero-point Energies -755.050729 Eh
Sum of electronic and thermal Energies -755.038579 Eh
Sum of electronic and thermal Enthalpies -755.037635 Eh
Sum of electronic and thermal Free Energies -755.089896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2608 -9.2140 0.0030 9.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5811 -108.7812 -90.2380 9.7911 0.0047 0.0205

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