GENERAL INFO

Title: 000266948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4
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: -451.796817192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4645 -1.7929 1.0024 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9416 -53.3854 -57.5945 1.8714 2.9169 -1.8720

JOB |

Energies

Energy Value Units
SCF Done: -451.796811931 Eh
Zero-point correction 0.141671 Eh
Thermal correction to Energy 0.150250 Eh
Thermal correction to Enthalpy 0.151194 Eh
Thermal correction to Gibbs Free Energy 0.107796 Eh
Sum of electronic and zero-point Energies -451.655141 Eh
Sum of electronic and thermal Energies -451.646562 Eh
Sum of electronic and thermal Enthalpies -451.645618 Eh
Sum of electronic and thermal Free Energies -451.689016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4557 1.9406 -0.7169 4.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0971 -53.3871 -58.2262 -2.2289 -3.0451 -1.8596

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