GENERAL INFO

Title: 000208339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 O 1
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: -581.022733099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0999 -8.8205 -0.4782 11.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5629 -66.6163 -71.5557 -6.1852 -0.4647 0.2645

JOB |

Energies

Energy Value Units
SCF Done: -581.022736780 Eh
Zero-point correction 0.137620 Eh
Thermal correction to Energy 0.148614 Eh
Thermal correction to Enthalpy 0.149558 Eh
Thermal correction to Gibbs Free Energy 0.101153 Eh
Sum of electronic and zero-point Energies -580.885116 Eh
Sum of electronic and thermal Energies -580.874123 Eh
Sum of electronic and thermal Enthalpies -580.873179 Eh
Sum of electronic and thermal Free Energies -580.921583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1822 -8.7667 -0.0316 11.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4021 -67.1267 -71.5702 -7.4778 0.0668 0.0096

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