GENERAL INFO

Title: 000285054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4
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: -718.208506582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2338 1.2386 0.0001 1.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9609 -99.8204 -101.6317 -5.2865 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -718.208506885 Eh
Zero-point correction 0.182548 Eh
Thermal correction to Energy 0.193831 Eh
Thermal correction to Enthalpy 0.194776 Eh
Thermal correction to Gibbs Free Energy 0.145197 Eh
Sum of electronic and zero-point Energies -718.025959 Eh
Sum of electronic and thermal Energies -718.014675 Eh
Sum of electronic and thermal Enthalpies -718.013731 Eh
Sum of electronic and thermal Free Energies -718.063310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2384 -1.2340 0.0001 1.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9163 -99.8707 -101.6317 -5.1694 -0.0001 0.0000

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