GENERAL INFO

Title: 000238601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O2
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: -815.535617521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0019 3.9942 0.0109 7.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4584 -102.1090 -100.8161 13.1731 2.9757 -1.3437

JOB |

Energies

Energy Value Units
SCF Done: -815.535613655 Eh
Zero-point correction 0.217284 Eh
Thermal correction to Energy 0.232583 Eh
Thermal correction to Enthalpy 0.233527 Eh
Thermal correction to Gibbs Free Energy 0.172857 Eh
Sum of electronic and zero-point Energies -815.318330 Eh
Sum of electronic and thermal Energies -815.303031 Eh
Sum of electronic and thermal Enthalpies -815.302087 Eh
Sum of electronic and thermal Free Energies -815.362757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0988 3.7876 0.6605 7.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4936 -101.1141 -101.4404 12.7970 3.7425 -1.9293

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