GENERAL INFO

Title: 000063642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40491
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: -815.617892423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8653 0.5435 2.1656 2.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6519 -104.1267 -107.5359 3.1143 9.5871 -1.1034

JOB |

Energies

Energy Value Units
SCF Done: -815.617886869 Eh
Zero-point correction 0.216137 Eh
Thermal correction to Energy 0.230555 Eh
Thermal correction to Enthalpy 0.231499 Eh
Thermal correction to Gibbs Free Energy 0.174011 Eh
Sum of electronic and zero-point Energies -815.401750 Eh
Sum of electronic and thermal Energies -815.387332 Eh
Sum of electronic and thermal Enthalpies -815.386388 Eh
Sum of electronic and thermal Free Energies -815.443876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8653 -0.6025 -2.1498 2.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4918 -104.3112 -107.3330 -2.8505 -9.4460 -1.3650

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