GENERAL INFO

Title: 000227250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5O2
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: -657.393716924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5000 5.6737 0.1800 5.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9270 -73.3119 -76.5713 6.2308 0.1700 0.0919

JOB |

Energies

Energy Value Units
SCF Done: -657.393737249 Eh
Zero-point correction 0.164853 Eh
Thermal correction to Energy 0.177566 Eh
Thermal correction to Enthalpy 0.178510 Eh
Thermal correction to Gibbs Free Energy 0.125766 Eh
Sum of electronic and zero-point Energies -657.228884 Eh
Sum of electronic and thermal Energies -657.216171 Eh
Sum of electronic and thermal Enthalpies -657.215227 Eh
Sum of electronic and thermal Free Energies -657.267971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1540 -5.4619 0.0007 5.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2147 -72.1137 -76.5742 7.4706 -0.0272 0.0444

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