GENERAL INFO

Title: 000086955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 O 1 P 1 S 3
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: -1805.82868837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8841 -0.0026 -0.9996 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5308 -74.4349 -99.2246 0.0082 1.2565 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -1805.82868159 Eh
Zero-point correction 0.128258 Eh
Thermal correction to Energy 0.143483 Eh
Thermal correction to Enthalpy 0.144427 Eh
Thermal correction to Gibbs Free Energy 0.082991 Eh
Sum of electronic and zero-point Energies -1805.700423 Eh
Sum of electronic and thermal Energies -1805.685199 Eh
Sum of electronic and thermal Enthalpies -1805.684255 Eh
Sum of electronic and thermal Free Energies -1805.745690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8279 -0.0044 -1.0990 2.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4575 -74.4348 -99.4469 0.0205 0.5887 0.0045

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