GENERAL INFO

Title: 000152847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 3
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: -699.239127652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0799 -7.3051 -0.8412 7.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3843 -85.7379 -76.8818 28.2926 3.0018 0.3744

JOB |

Energies

Energy Value Units
SCF Done: -699.239119824 Eh
Zero-point correction 0.167432 Eh
Thermal correction to Energy 0.181371 Eh
Thermal correction to Enthalpy 0.182315 Eh
Thermal correction to Gibbs Free Energy 0.123863 Eh
Sum of electronic and zero-point Energies -699.071687 Eh
Sum of electronic and thermal Energies -699.057749 Eh
Sum of electronic and thermal Enthalpies -699.056804 Eh
Sum of electronic and thermal Free Energies -699.115257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3018 -7.2534 0.2097 7.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0768 -87.5416 -77.0413 -28.9408 0.7148 -0.4463

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