GENERAL INFO

Title: 000002690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 5 O 1
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: -1308.04834747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9617 2.4851 0.0008 3.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8232 -109.1025 -125.7207 9.5389 -0.0003 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1308.04834695 Eh
Zero-point correction 0.193913 Eh
Thermal correction to Energy 0.209194 Eh
Thermal correction to Enthalpy 0.210138 Eh
Thermal correction to Gibbs Free Energy 0.150329 Eh
Sum of electronic and zero-point Energies -1307.854434 Eh
Sum of electronic and thermal Energies -1307.839153 Eh
Sum of electronic and thermal Enthalpies -1307.838209 Eh
Sum of electronic and thermal Free Energies -1307.898018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2485 2.2287 0.0008 3.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9264 -106.0619 -125.7206 8.8073 -0.0004 0.0024

Report data Creative Commons License
This HTML file Creative Commons License