GENERAL INFO

Title: 000252618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159064
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: -815.534285131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7385 0.3370 -0.0008 5.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0682 -89.8355 -109.7799 14.6640 -0.0076 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -815.534285403 Eh
Zero-point correction 0.216848 Eh
Thermal correction to Energy 0.231880 Eh
Thermal correction to Enthalpy 0.232824 Eh
Thermal correction to Gibbs Free Energy 0.172361 Eh
Sum of electronic and zero-point Energies -815.317438 Eh
Sum of electronic and thermal Energies -815.302405 Eh
Sum of electronic and thermal Enthalpies -815.301461 Eh
Sum of electronic and thermal Free Energies -815.361924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7389 0.3299 0.0001 5.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4315 -89.7858 -109.7799 -14.4776 -0.0003 0.0004

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