GENERAL INFO

Title: 000134463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 1 O 2 S 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: -1604.12452971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0863 4.7774 -0.4558 6.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1311 -125.2187 -127.9908 -9.9968 -1.4851 -4.6935

JOB |

Energies

Energy Value Units
SCF Done: -1604.12453952 Eh
Zero-point correction 0.252943 Eh
Thermal correction to Energy 0.269918 Eh
Thermal correction to Enthalpy 0.270862 Eh
Thermal correction to Gibbs Free Energy 0.206645 Eh
Sum of electronic and zero-point Energies -1603.871596 Eh
Sum of electronic and thermal Energies -1603.854621 Eh
Sum of electronic and thermal Enthalpies -1603.853677 Eh
Sum of electronic and thermal Free Energies -1603.917894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0904 4.3889 -1.9353 6.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0209 -121.9440 -128.8896 8.5911 -5.2889 0.5262

Report data Creative Commons License
This HTML file Creative Commons License