GENERAL INFO

Title: 000040515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 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: -2445.24103474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8391 0.3551 -0.6057 3.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7762 -102.2369 -105.5456 -2.0873 2.9736 3.7873

JOB |

Energies

Energy Value Units
SCF Done: -2445.24108618 Eh
Zero-point correction 0.099290 Eh
Thermal correction to Energy 0.112445 Eh
Thermal correction to Enthalpy 0.113389 Eh
Thermal correction to Gibbs Free Energy 0.056298 Eh
Sum of electronic and zero-point Energies -2445.141796 Eh
Sum of electronic and thermal Energies -2445.128641 Eh
Sum of electronic and thermal Enthalpies -2445.127697 Eh
Sum of electronic and thermal Free Energies -2445.184788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8116 0.7100 -0.4431 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0037 -103.0248 -104.4625 -3.3710 3.3380 3.9466

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