GENERAL INFO

Title: 000198660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -1205.23664040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6825 -0.1746 -0.9266 1.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5912 -80.6903 -98.6365 0.3674 1.2279 2.4947

JOB |

Energies

Energy Value Units
SCF Done: -1205.23674011 Eh
Zero-point correction 0.261775 Eh
Thermal correction to Energy 0.279643 Eh
Thermal correction to Enthalpy 0.280587 Eh
Thermal correction to Gibbs Free Energy 0.213340 Eh
Sum of electronic and zero-point Energies -1204.974965 Eh
Sum of electronic and thermal Energies -1204.957097 Eh
Sum of electronic and thermal Enthalpies -1204.956153 Eh
Sum of electronic and thermal Free Energies -1205.023400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5393 0.3124 -0.9833 1.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0651 -81.2788 -98.9203 0.7923 -1.1852 -3.2605

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