GENERAL INFO

Title: 000096642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -547.806839997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7778 -6.6226 0.0018 8.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3076 -58.0207 -73.2645 -18.4914 0.0018 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -547.806840176 Eh
Zero-point correction 0.139917 Eh
Thermal correction to Energy 0.149163 Eh
Thermal correction to Enthalpy 0.150107 Eh
Thermal correction to Gibbs Free Energy 0.104508 Eh
Sum of electronic and zero-point Energies -547.666923 Eh
Sum of electronic and thermal Energies -547.657677 Eh
Sum of electronic and thermal Enthalpies -547.656733 Eh
Sum of electronic and thermal Free Energies -547.702332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7510 6.6418 0.0018 8.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5802 -58.6202 -73.2645 -18.3216 -0.0017 0.0067

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