GENERAL INFO

Title: 000197063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 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: -930.495058450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2062 -0.3053 0.0001 1.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2673 -38.6273 -44.1486 -4.7263 0.0022 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -930.495071386 Eh
Zero-point correction 0.067060 Eh
Thermal correction to Energy 0.074520 Eh
Thermal correction to Enthalpy 0.075464 Eh
Thermal correction to Gibbs Free Energy 0.035712 Eh
Sum of electronic and zero-point Energies -930.428011 Eh
Sum of electronic and thermal Energies -930.420552 Eh
Sum of electronic and thermal Enthalpies -930.419607 Eh
Sum of electronic and thermal Free Energies -930.459359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1828 -0.3862 0.0001 1.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9614 -39.3658 -44.1485 -5.6849 0.0021 -0.0023

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