GENERAL INFO

Title: 000123682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -777.566943860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4139 5.0265 -1.5296 8.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5645 -98.6674 -101.0217 5.6104 9.7166 0.9369

JOB |

Energies

Energy Value Units
SCF Done: -777.566946631 Eh
Zero-point correction 0.209916 Eh
Thermal correction to Energy 0.224283 Eh
Thermal correction to Enthalpy 0.225227 Eh
Thermal correction to Gibbs Free Energy 0.167049 Eh
Sum of electronic and zero-point Energies -777.357031 Eh
Sum of electronic and thermal Energies -777.342663 Eh
Sum of electronic and thermal Enthalpies -777.341719 Eh
Sum of electronic and thermal Free Energies -777.399897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3738 5.0049 -1.7521 8.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7975 -98.5424 -101.0364 5.5290 9.5350 0.9476

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