GENERAL INFO

Title: 000266032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O5
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: -773.527169465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2168 2.2073 -4.0874 6.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3326 -81.0601 -88.3546 -6.6260 5.4363 6.6573

JOB |

Energies

Energy Value Units
SCF Done: -773.527168771 Eh
Zero-point correction 0.166556 Eh
Thermal correction to Energy 0.179201 Eh
Thermal correction to Enthalpy 0.180146 Eh
Thermal correction to Gibbs Free Energy 0.126280 Eh
Sum of electronic and zero-point Energies -773.360612 Eh
Sum of electronic and thermal Energies -773.347967 Eh
Sum of electronic and thermal Enthalpies -773.347023 Eh
Sum of electronic and thermal Free Energies -773.400889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1350 -4.6650 0.8163 6.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5849 -92.6057 -76.7988 -7.4699 2.7059 1.6319

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