GENERAL INFO

Title: 000293748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4N4
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: -601.616876800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3517 0.0001 0.0011 8.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3848 -86.8221 -79.2955 -0.0001 0.0060 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -601.616876802 Eh
Zero-point correction 0.116699 Eh
Thermal correction to Energy 0.127166 Eh
Thermal correction to Enthalpy 0.128110 Eh
Thermal correction to Gibbs Free Energy 0.079985 Eh
Sum of electronic and zero-point Energies -601.500178 Eh
Sum of electronic and thermal Energies -601.489711 Eh
Sum of electronic and thermal Enthalpies -601.488766 Eh
Sum of electronic and thermal Free Energies -601.536892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3517 0.0000 -0.0011 8.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4521 -86.8221 -79.2955 0.0000 -0.0060 0.0009

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