GENERAL INFO

Title: 000246521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N4
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: -449.368042968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0605 0.0008 0.4882 1.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8191 -71.6675 -45.9275 -0.0006 1.0008 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -449.368041994 Eh
Zero-point correction 0.091308 Eh
Thermal correction to Energy 0.101545 Eh
Thermal correction to Enthalpy 0.102490 Eh
Thermal correction to Gibbs Free Energy 0.054282 Eh
Sum of electronic and zero-point Energies -449.276734 Eh
Sum of electronic and thermal Energies -449.266497 Eh
Sum of electronic and thermal Enthalpies -449.265552 Eh
Sum of electronic and thermal Free Energies -449.313760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0643 -0.0007 -0.4799 1.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7815 -71.6675 -45.9096 0.0004 -1.3573 -0.0061

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