GENERAL INFO

Title: 000050326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 1 S 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: -2007.54720255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7040 0.0246 1.2825 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3078 -162.3682 -149.4313 2.0773 -6.3268 -6.8358

JOB |

Energies

Energy Value Units
SCF Done: -2007.54707989 Eh
Zero-point correction 0.332500 Eh
Thermal correction to Energy 0.354609 Eh
Thermal correction to Enthalpy 0.355553 Eh
Thermal correction to Gibbs Free Energy 0.277786 Eh
Sum of electronic and zero-point Energies -2007.214580 Eh
Sum of electronic and thermal Energies -2007.192471 Eh
Sum of electronic and thermal Enthalpies -2007.191527 Eh
Sum of electronic and thermal Free Energies -2007.269294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7634 0.0653 -1.1985 2.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0795 -163.7922 -146.6985 3.7079 6.8945 -3.0924

Report data Creative Commons License
This HTML file Creative Commons License