GENERAL INFO

Title: 000299362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O
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: -585.860180626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7839 -0.1831 -0.2663 1.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3903 -78.9197 -79.3968 -6.2029 -6.6225 -1.5249

JOB |

Energies

Energy Value Units
SCF Done: -585.860213491 Eh
Zero-point correction 0.144999 Eh
Thermal correction to Energy 0.156301 Eh
Thermal correction to Enthalpy 0.157245 Eh
Thermal correction to Gibbs Free Energy 0.106714 Eh
Sum of electronic and zero-point Energies -585.715215 Eh
Sum of electronic and thermal Energies -585.703913 Eh
Sum of electronic and thermal Enthalpies -585.702969 Eh
Sum of electronic and thermal Free Energies -585.753500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7625 -0.4258 -0.0039 1.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6528 -81.7407 -77.6206 -8.5350 0.0383 0.1204

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