GENERAL INFO

Title: 000215016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2S2
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: -1905.82987523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4604 -2.0790 0.9107 2.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4513 -130.8514 -134.0267 -12.9061 -6.8303 -2.3876

JOB |

Energies

Energy Value Units
SCF Done: -1905.82981331 Eh
Zero-point correction 0.234509 Eh
Thermal correction to Energy 0.253575 Eh
Thermal correction to Enthalpy 0.254519 Eh
Thermal correction to Gibbs Free Energy 0.181908 Eh
Sum of electronic and zero-point Energies -1905.595305 Eh
Sum of electronic and thermal Energies -1905.576239 Eh
Sum of electronic and thermal Enthalpies -1905.575294 Eh
Sum of electronic and thermal Free Energies -1905.647906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5905 1.9288 1.1378 2.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6490 -129.4216 -132.0073 -15.3107 6.6491 0.1332

Report data Creative Commons License
This HTML file Creative Commons License