GENERAL INFO

Title: 000007639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 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: -1818.62326846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6293 -0.0003 -1.3355 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0487 -99.5167 -121.2212 -0.0007 -1.8650 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1818.62325904 Eh
Zero-point correction 0.187318 Eh
Thermal correction to Energy 0.202406 Eh
Thermal correction to Enthalpy 0.203350 Eh
Thermal correction to Gibbs Free Energy 0.139964 Eh
Sum of electronic and zero-point Energies -1818.435941 Eh
Sum of electronic and thermal Energies -1818.420853 Eh
Sum of electronic and thermal Enthalpies -1818.419909 Eh
Sum of electronic and thermal Free Energies -1818.483295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6644 0.0002 -1.3184 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1563 -99.5167 -121.0618 -0.0004 1.4187 -0.0004

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