GENERAL INFO

Title: 000079401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 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: -2158.15676260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3316 -2.7535 0.0665 6.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1345 -96.1381 -102.3510 2.3823 -0.2536 0.6302

JOB |

Energies

Energy Value Units
SCF Done: -2158.15666519 Eh
Zero-point correction 0.076993 Eh
Thermal correction to Energy 0.089427 Eh
Thermal correction to Enthalpy 0.090372 Eh
Thermal correction to Gibbs Free Energy 0.036316 Eh
Sum of electronic and zero-point Energies -2158.079672 Eh
Sum of electronic and thermal Energies -2158.067238 Eh
Sum of electronic and thermal Enthalpies -2158.066294 Eh
Sum of electronic and thermal Free Energies -2158.120349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7739 3.6112 0.4236 6.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4839 -95.0670 -102.4338 -2.0675 0.9138 0.5716

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