GENERAL INFO

Title: 000280604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4
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: -529.155911122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6373 -0.4334 -1.3952 3.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1394 -70.6415 -70.8481 -7.0386 -5.7239 3.4060

JOB |

Energies

Energy Value Units
SCF Done: -529.155890178 Eh
Zero-point correction 0.176823 Eh
Thermal correction to Energy 0.186941 Eh
Thermal correction to Enthalpy 0.187885 Eh
Thermal correction to Gibbs Free Energy 0.139900 Eh
Sum of electronic and zero-point Energies -528.979067 Eh
Sum of electronic and thermal Energies -528.968949 Eh
Sum of electronic and thermal Enthalpies -528.968005 Eh
Sum of electronic and thermal Free Energies -529.015990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7989 1.1196 0.0299 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5904 -65.5190 -74.3416 -8.9268 0.0047 0.1061

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