GENERAL INFO

Title: 000123160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -858.696977334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5899 0.0012 -0.0002 5.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3512 -45.6520 -45.6611 -0.0023 0.0048 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -858.696987939 Eh
Zero-point correction 0.113951 Eh
Thermal correction to Energy 0.122468 Eh
Thermal correction to Enthalpy 0.123412 Eh
Thermal correction to Gibbs Free Energy 0.081152 Eh
Sum of electronic and zero-point Energies -858.583037 Eh
Sum of electronic and thermal Energies -858.574520 Eh
Sum of electronic and thermal Enthalpies -858.573576 Eh
Sum of electronic and thermal Free Energies -858.615836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5900 0.0025 -0.0052 5.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7083 -45.6500 -45.6629 -0.0057 0.0029 0.0005

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