GENERAL INFO

Title: 000279906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2
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: -662.215875865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9727 -1.9736 0.2390 2.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5927 -103.8809 -81.5569 6.6468 1.4649 2.3914

JOB |

Energies

Energy Value Units
SCF Done: -662.215879939 Eh
Zero-point correction 0.172759 Eh
Thermal correction to Energy 0.184885 Eh
Thermal correction to Enthalpy 0.185829 Eh
Thermal correction to Gibbs Free Energy 0.133623 Eh
Sum of electronic and zero-point Energies -662.043121 Eh
Sum of electronic and thermal Energies -662.030995 Eh
Sum of electronic and thermal Enthalpies -662.030051 Eh
Sum of electronic and thermal Free Energies -662.082257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9583 1.9916 0.1164 2.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0091 -103.9960 -81.3099 6.6839 -2.2292 -1.2699

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