GENERAL INFO

Title: 000263776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4
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: -603.916958404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3796 0.7192 -3.1862 5.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1391 -94.3455 -91.0093 0.3651 11.0410 -3.6735

JOB |

Energies

Energy Value Units
SCF Done: -603.916993292 Eh
Zero-point correction 0.155562 Eh
Thermal correction to Energy 0.170312 Eh
Thermal correction to Enthalpy 0.171256 Eh
Thermal correction to Gibbs Free Energy 0.113334 Eh
Sum of electronic and zero-point Energies -603.761432 Eh
Sum of electronic and thermal Energies -603.746682 Eh
Sum of electronic and thermal Enthalpies -603.745737 Eh
Sum of electronic and thermal Free Energies -603.803659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5093 -0.0375 -3.0843 5.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8358 -96.2803 -90.4136 3.0271 9.5664 -2.7294

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