GENERAL INFO

Title: 000248194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O2
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: -695.457764942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8749 -1.0864 -1.3847 2.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6528 -84.8795 -83.1077 -5.0478 -5.1665 -4.5875

JOB |

Energies

Energy Value Units
SCF Done: -695.457768734 Eh
Zero-point correction 0.171744 Eh
Thermal correction to Energy 0.184958 Eh
Thermal correction to Enthalpy 0.185902 Eh
Thermal correction to Gibbs Free Energy 0.130936 Eh
Sum of electronic and zero-point Energies -695.286025 Eh
Sum of electronic and thermal Energies -695.272811 Eh
Sum of electronic and thermal Enthalpies -695.271867 Eh
Sum of electronic and thermal Free Energies -695.326833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8860 1.6388 0.6088 2.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5651 -87.3003 -79.9175 7.5525 1.6357 -1.8505

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