GENERAL INFO

Title: 000240509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClPS
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: -1661.77691078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2238 5.6572 0.5461 5.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2626 -115.8075 -114.5121 2.4875 4.0438 -1.2319

JOB |

Energies

Energy Value Units
SCF Done: -1661.77688779 Eh
Zero-point correction 0.182666 Eh
Thermal correction to Energy 0.196034 Eh
Thermal correction to Enthalpy 0.196978 Eh
Thermal correction to Gibbs Free Energy 0.141159 Eh
Sum of electronic and zero-point Energies -1661.594221 Eh
Sum of electronic and thermal Energies -1661.580854 Eh
Sum of electronic and thermal Enthalpies -1661.579910 Eh
Sum of electronic and thermal Free Energies -1661.635728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3614 -5.6517 -0.5293 5.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9421 -111.0307 -114.6539 -2.1409 -3.2616 -0.8102

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