GENERAL INFO

Title: 000256915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162208
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: -777.610976646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4148 0.9061 0.0274 2.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2981 -103.6817 -102.0486 -4.2002 0.5190 -0.0727

JOB |

Energies

Energy Value Units
SCF Done: -777.610983726 Eh
Zero-point correction 0.212530 Eh
Thermal correction to Energy 0.227210 Eh
Thermal correction to Enthalpy 0.228154 Eh
Thermal correction to Gibbs Free Energy 0.169621 Eh
Sum of electronic and zero-point Energies -777.398454 Eh
Sum of electronic and thermal Energies -777.383774 Eh
Sum of electronic and thermal Enthalpies -777.382830 Eh
Sum of electronic and thermal Free Energies -777.441363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4188 0.8956 0.0051 2.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4893 -103.6391 -102.0567 4.1998 0.0109 -0.0099

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