GENERAL INFO

Title: 000161393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101688
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: -1205.25301353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 -2.1481 0.0404 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1412 -99.4292 -83.9842 1.9984 -0.3797 4.4480

JOB |

Energies

Energy Value Units
SCF Done: -1205.25286017 Eh
Zero-point correction 0.260952 Eh
Thermal correction to Energy 0.277702 Eh
Thermal correction to Enthalpy 0.278646 Eh
Thermal correction to Gibbs Free Energy 0.216655 Eh
Sum of electronic and zero-point Energies -1204.991908 Eh
Sum of electronic and thermal Energies -1204.975158 Eh
Sum of electronic and thermal Enthalpies -1204.974214 Eh
Sum of electronic and thermal Free Energies -1205.036205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 1.6579 -1.3774 2.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9394 -88.1144 -94.5472 -0.4641 0.5327 8.2407

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