GENERAL INFO

Title: 000222258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClN5
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: -1387.51667127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7195 3.8134 0.0140 4.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2218 -134.2608 -146.9582 8.1192 0.1219 0.0499

JOB |

Energies

Energy Value Units
SCF Done: -1387.51667089 Eh
Zero-point correction 0.258102 Eh
Thermal correction to Energy 0.275936 Eh
Thermal correction to Enthalpy 0.276881 Eh
Thermal correction to Gibbs Free Energy 0.210399 Eh
Sum of electronic and zero-point Energies -1387.258569 Eh
Sum of electronic and thermal Energies -1387.240734 Eh
Sum of electronic and thermal Enthalpies -1387.239790 Eh
Sum of electronic and thermal Free Energies -1387.306272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6942 -3.8246 0.0007 4.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4824 -132.3933 -146.9587 8.4689 0.0079 0.0138

Report data Creative Commons License
This HTML file Creative Commons License