GENERAL INFO

Title: 000238595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClOS
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: -1433.16466353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0943 4.1459 0.3118 5.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1998 -102.8983 -112.6652 7.1387 1.0712 1.2421

JOB |

Energies

Energy Value Units
SCF Done: -1433.16467166 Eh
Zero-point correction 0.177843 Eh
Thermal correction to Energy 0.192179 Eh
Thermal correction to Enthalpy 0.193123 Eh
Thermal correction to Gibbs Free Energy 0.133839 Eh
Sum of electronic and zero-point Energies -1432.986829 Eh
Sum of electronic and thermal Energies -1432.972493 Eh
Sum of electronic and thermal Enthalpies -1432.971548 Eh
Sum of electronic and thermal Free Energies -1433.030832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1322 4.1290 0.0044 5.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5543 -102.2304 -112.8201 3.9980 0.0204 0.0237

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