GENERAL INFO

Title: 000128525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 2
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: -679.508628102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7075 -2.0948 -0.4868 3.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6517 -87.5424 -82.2725 -6.9455 0.4144 1.1334

JOB |

Energies

Energy Value Units
SCF Done: -679.508627142 Eh
Zero-point correction 0.185606 Eh
Thermal correction to Energy 0.197962 Eh
Thermal correction to Enthalpy 0.198906 Eh
Thermal correction to Gibbs Free Energy 0.146009 Eh
Sum of electronic and zero-point Energies -679.323021 Eh
Sum of electronic and thermal Energies -679.310666 Eh
Sum of electronic and thermal Enthalpies -679.309721 Eh
Sum of electronic and thermal Free Energies -679.362618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7097 -2.0848 0.5168 3.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8399 -87.7123 -82.2656 7.1268 0.2503 -1.1058

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