GENERAL INFO

Title: 000279457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O3
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: -754.524378936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3483 -0.7038 0.0015 3.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3481 -95.0350 -86.9743 21.7546 -0.0088 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -754.524378827 Eh
Zero-point correction 0.187001 Eh
Thermal correction to Energy 0.200945 Eh
Thermal correction to Enthalpy 0.201889 Eh
Thermal correction to Gibbs Free Energy 0.145729 Eh
Sum of electronic and zero-point Energies -754.337377 Eh
Sum of electronic and thermal Energies -754.323434 Eh
Sum of electronic and thermal Enthalpies -754.322490 Eh
Sum of electronic and thermal Free Energies -754.378650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3479 -0.7058 0.0009 3.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8020 -95.0062 -86.9743 21.6584 -0.0021 -0.0012

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