GENERAL INFO

Title: 000198370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 O 2 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1008.97156965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3235 0.4091 -1.1019 1.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0400 -50.6078 -65.4192 0.7985 1.4699 5.4432

JOB |

Energies

Energy Value Units
SCF Done: -1008.97156987 Eh
Zero-point correction 0.121664 Eh
Thermal correction to Energy 0.132619 Eh
Thermal correction to Enthalpy 0.133563 Eh
Thermal correction to Gibbs Free Energy 0.084863 Eh
Sum of electronic and zero-point Energies -1008.849906 Eh
Sum of electronic and thermal Energies -1008.838951 Eh
Sum of electronic and thermal Enthalpies -1008.838007 Eh
Sum of electronic and thermal Free Energies -1008.886707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1563 -0.1786 -1.1955 1.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7473 -49.0790 -67.1217 0.4825 -2.9940 -2.6938

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