GENERAL INFO

Title: 000013635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 3 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: -1199.46069316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1636 -0.8664 -0.0025 8.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1791 -82.8907 -82.8530 -0.0313 0.0069 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1199.46070200 Eh
Zero-point correction 0.169870 Eh
Thermal correction to Energy 0.180842 Eh
Thermal correction to Enthalpy 0.181786 Eh
Thermal correction to Gibbs Free Energy 0.133249 Eh
Sum of electronic and zero-point Energies -1199.290832 Eh
Sum of electronic and thermal Energies -1199.279860 Eh
Sum of electronic and thermal Enthalpies -1199.278916 Eh
Sum of electronic and thermal Free Energies -1199.327453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1722 0.7829 -0.0005 8.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3514 -82.8403 -82.8530 0.6231 -0.0041 0.0049

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