GENERAL INFO

Title: 000038497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3
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: -665.380442789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9801 -3.8453 -0.0030 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3023 -79.2196 -101.6076 9.1553 0.0032 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -665.380470466 Eh
Zero-point correction 0.211207 Eh
Thermal correction to Energy 0.224049 Eh
Thermal correction to Enthalpy 0.224993 Eh
Thermal correction to Gibbs Free Energy 0.172884 Eh
Sum of electronic and zero-point Energies -665.169264 Eh
Sum of electronic and thermal Energies -665.156421 Eh
Sum of electronic and thermal Enthalpies -665.155477 Eh
Sum of electronic and thermal Free Energies -665.207586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8594 3.9050 0.0030 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8458 -80.0335 -101.6085 -8.5529 -0.0036 0.0077

Report data Creative Commons License
This HTML file Creative Commons License