GENERAL INFO

Title: 000254924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156956
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: -604.306731429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1069 -8.0343 -0.5133 12.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5379 -77.7924 -75.7173 -8.6353 -2.1227 -0.5994

JOB |

Energies

Energy Value Units
SCF Done: -604.306734299 Eh
Zero-point correction 0.177302 Eh
Thermal correction to Energy 0.190637 Eh
Thermal correction to Enthalpy 0.191581 Eh
Thermal correction to Gibbs Free Energy 0.136530 Eh
Sum of electronic and zero-point Energies -604.129432 Eh
Sum of electronic and thermal Energies -604.116097 Eh
Sum of electronic and thermal Enthalpies -604.115153 Eh
Sum of electronic and thermal Free Energies -604.170204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4738 7.4985 -1.3304 12.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9935 -79.5022 -76.1138 -7.2374 2.5220 1.5914

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