GENERAL INFO

Title: 000258112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O2
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: -700.279009019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1028 -2.2906 -0.0131 3.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5120 -97.3262 -82.0602 9.9940 0.0660 0.1012

JOB |

Energies

Energy Value Units
SCF Done: -700.278997302 Eh
Zero-point correction 0.178809 Eh
Thermal correction to Energy 0.190713 Eh
Thermal correction to Enthalpy 0.191657 Eh
Thermal correction to Gibbs Free Energy 0.140621 Eh
Sum of electronic and zero-point Energies -700.100189 Eh
Sum of electronic and thermal Energies -700.088284 Eh
Sum of electronic and thermal Enthalpies -700.087340 Eh
Sum of electronic and thermal Free Energies -700.138376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0721 2.3181 -0.0401 3.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4573 -97.1855 -82.0746 -10.5052 0.1663 0.4871

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