GENERAL INFO

Title: 000141364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 1 P 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1199.13375022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0583 1.4091 0.0000 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2618 -39.1914 -37.3755 0.0923 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1199.13371708 Eh
Zero-point correction 0.002573 Eh
Thermal correction to Energy 0.006518 Eh
Thermal correction to Enthalpy 0.007462 Eh
Thermal correction to Gibbs Free Energy -0.025552 Eh
Sum of electronic and zero-point Energies -1199.131144 Eh
Sum of electronic and thermal Energies -1199.127199 Eh
Sum of electronic and thermal Enthalpies -1199.126255 Eh
Sum of electronic and thermal Free Energies -1199.159269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7510 1.5939 0.0000 1.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0055 -39.2902 -37.3755 -0.8102 0.0000 0.0000

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