GENERAL INFO

Title: 000034575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 O 2
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: -815.497477975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2101 0.0001 0.4284 7.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5880 -91.6357 -110.5126 -0.0015 0.9773 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -815.497477821 Eh
Zero-point correction 0.213287 Eh
Thermal correction to Energy 0.226851 Eh
Thermal correction to Enthalpy 0.227795 Eh
Thermal correction to Gibbs Free Energy 0.171226 Eh
Sum of electronic and zero-point Energies -815.284191 Eh
Sum of electronic and thermal Energies -815.270627 Eh
Sum of electronic and thermal Enthalpies -815.269683 Eh
Sum of electronic and thermal Free Energies -815.326252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2103 -0.0006 -0.4245 7.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1782 -91.6357 -110.5194 -0.0009 -1.0230 0.0160

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