GENERAL INFO

Title: 000296412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
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: -604.325217588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9857 -2.2987 -0.0126 3.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8857 -87.6582 -76.3790 -18.4372 -0.0849 -0.0606

JOB |

Energies

Energy Value Units
SCF Done: -604.325226318 Eh
Zero-point correction 0.180038 Eh
Thermal correction to Energy 0.191312 Eh
Thermal correction to Enthalpy 0.192256 Eh
Thermal correction to Gibbs Free Energy 0.142711 Eh
Sum of electronic and zero-point Energies -604.145188 Eh
Sum of electronic and thermal Energies -604.133915 Eh
Sum of electronic and thermal Enthalpies -604.132971 Eh
Sum of electronic and thermal Free Energies -604.182516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9182 2.3554 0.0008 3.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3719 -88.7839 -76.3789 17.9894 0.0014 -0.0009

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