GENERAL INFO

Title: 000298828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17O3PS
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: -1279.16464899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9072 0.1326 -0.4616 2.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1956 -98.8560 -101.3577 2.8105 -3.9331 1.9991

JOB |

Energies

Energy Value Units
SCF Done: -1279.16471534 Eh
Zero-point correction 0.245422 Eh
Thermal correction to Energy 0.260271 Eh
Thermal correction to Enthalpy 0.261215 Eh
Thermal correction to Gibbs Free Energy 0.204234 Eh
Sum of electronic and zero-point Energies -1278.919293 Eh
Sum of electronic and thermal Energies -1278.904445 Eh
Sum of electronic and thermal Enthalpies -1278.903500 Eh
Sum of electronic and thermal Free Energies -1278.960481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9197 -0.3951 0.0040 2.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7636 -102.1589 -97.7543 -4.9763 -0.0426 -0.0484

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