GENERAL INFO

Title: 000258108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N6
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: -482.706260714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5801 -4.6485 0.0010 5.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7952 -55.5994 -58.2254 -0.6178 0.0043 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -482.706263119 Eh
Zero-point correction 0.096787 Eh
Thermal correction to Energy 0.103729 Eh
Thermal correction to Enthalpy 0.104673 Eh
Thermal correction to Gibbs Free Energy 0.065277 Eh
Sum of electronic and zero-point Energies -482.609476 Eh
Sum of electronic and thermal Energies -482.602534 Eh
Sum of electronic and thermal Enthalpies -482.601590 Eh
Sum of electronic and thermal Free Energies -482.640986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6586 4.6040 0.0010 5.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0143 -56.2666 -58.2253 -0.9845 -0.0038 0.0021

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