GENERAL INFO

Title: 000086956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 P 1 S 4
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: -2128.68744171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6533 0.2578 0.7115 0.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5035 -88.1372 -108.0639 2.8932 0.0296 -0.2294

JOB |

Energies

Energy Value Units
SCF Done: -2128.68745289 Eh
Zero-point correction 0.126830 Eh
Thermal correction to Energy 0.143248 Eh
Thermal correction to Enthalpy 0.144193 Eh
Thermal correction to Gibbs Free Energy 0.077163 Eh
Sum of electronic and zero-point Energies -2128.560623 Eh
Sum of electronic and thermal Energies -2128.544204 Eh
Sum of electronic and thermal Enthalpies -2128.543260 Eh
Sum of electronic and thermal Free Energies -2128.610289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5638 0.3282 0.7582 1.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5367 -88.7845 -107.5984 2.6482 -1.4357 -0.1664

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