GENERAL INFO

Title: 000214921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O
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: -794.572177733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0045 -0.8334 0.1562 2.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9635 -120.5003 -97.6194 -9.5958 -3.8910 -5.4993

JOB |

Energies

Energy Value Units
SCF Done: -794.572178968 Eh
Zero-point correction 0.207028 Eh
Thermal correction to Energy 0.221189 Eh
Thermal correction to Enthalpy 0.222133 Eh
Thermal correction to Gibbs Free Energy 0.165081 Eh
Sum of electronic and zero-point Energies -794.365151 Eh
Sum of electronic and thermal Energies -794.350990 Eh
Sum of electronic and thermal Enthalpies -794.350046 Eh
Sum of electronic and thermal Free Energies -794.407098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0102 -0.4203 0.7214 2.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0955 -112.3881 -105.8016 -9.1657 4.5416 12.2939

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