GENERAL INFO

Title: 000242867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O2
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: -777.648797558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3804 -2.8504 -1.2778 5.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2898 -103.1222 -98.8932 -6.1166 -6.0871 9.1109

JOB |

Energies

Energy Value Units
SCF Done: -777.648806522 Eh
Zero-point correction 0.215530 Eh
Thermal correction to Energy 0.229205 Eh
Thermal correction to Enthalpy 0.230149 Eh
Thermal correction to Gibbs Free Energy 0.173924 Eh
Sum of electronic and zero-point Energies -777.433277 Eh
Sum of electronic and thermal Energies -777.419601 Eh
Sum of electronic and thermal Enthalpies -777.418657 Eh
Sum of electronic and thermal Free Energies -777.474882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4435 -2.8016 -1.1632 5.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2319 -102.9611 -99.4478 -6.4314 -6.1144 8.9880

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