GENERAL INFO

Title: 000284358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO2S
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: -1548.63575279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2818 -6.8463 -0.5099 6.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2597 -122.3740 -118.2160 9.1683 10.4734 -3.7952

JOB |

Energies

Energy Value Units
SCF Done: -1548.63579068 Eh
Zero-point correction 0.231530 Eh
Thermal correction to Energy 0.248783 Eh
Thermal correction to Enthalpy 0.249727 Eh
Thermal correction to Gibbs Free Energy 0.183573 Eh
Sum of electronic and zero-point Energies -1548.404260 Eh
Sum of electronic and thermal Energies -1548.387008 Eh
Sum of electronic and thermal Enthalpies -1548.386063 Eh
Sum of electronic and thermal Free Energies -1548.452218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6135 6.0417 -2.8485 6.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0248 -120.3797 -120.0576 7.7132 -11.4327 7.4013

Report data Creative Commons License
This HTML file Creative Commons License