GENERAL INFO

Title: 000077819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 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: -2047.27077367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9106 1.8859 0.3840 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2880 -87.0425 -94.0954 -10.7230 -1.7766 2.0189

JOB |

Energies

Energy Value Units
SCF Done: -2047.27073428 Eh
Zero-point correction 0.098174 Eh
Thermal correction to Energy 0.109752 Eh
Thermal correction to Enthalpy 0.110696 Eh
Thermal correction to Gibbs Free Energy 0.059057 Eh
Sum of electronic and zero-point Energies -2047.172560 Eh
Sum of electronic and thermal Energies -2047.160983 Eh
Sum of electronic and thermal Enthalpies -2047.160038 Eh
Sum of electronic and thermal Free Energies -2047.211677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5848 2.2007 0.0144 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3643 -82.8985 -94.5427 9.5902 0.0461 0.0287

Report data Creative Commons License
This HTML file Creative Commons License