GENERAL INFO

Title: 000213966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O3
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: -623.069511887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2221 1.2047 -1.5984 6.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1857 -63.5661 -70.3598 1.3721 1.6994 0.6518

JOB |

Energies

Energy Value Units
SCF Done: -623.069495612 Eh
Zero-point correction 0.159004 Eh
Thermal correction to Energy 0.169430 Eh
Thermal correction to Enthalpy 0.170374 Eh
Thermal correction to Gibbs Free Energy 0.122358 Eh
Sum of electronic and zero-point Energies -622.910492 Eh
Sum of electronic and thermal Energies -622.900065 Eh
Sum of electronic and thermal Enthalpies -622.899121 Eh
Sum of electronic and thermal Free Energies -622.947137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2138 1.7001 1.1034 6.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3880 -64.6153 -69.2819 -0.7215 1.5557 -2.7145

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