GENERAL INFO

Title: 000164976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1126.73419281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6510 0.0718 -1.0033 1.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6428 -68.6372 -85.3715 -0.6413 -0.4334 4.1466

JOB |

Energies

Energy Value Units
SCF Done: -1126.73418375 Eh
Zero-point correction 0.205790 Eh
Thermal correction to Energy 0.220882 Eh
Thermal correction to Enthalpy 0.221826 Eh
Thermal correction to Gibbs Free Energy 0.161629 Eh
Sum of electronic and zero-point Energies -1126.528394 Eh
Sum of electronic and thermal Energies -1126.513302 Eh
Sum of electronic and thermal Enthalpies -1126.512358 Eh
Sum of electronic and thermal Free Energies -1126.572555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5175 0.1016 -1.0763 1.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7725 -68.7402 -85.5300 0.4622 0.6628 -4.9761

Report data Creative Commons License
This HTML file Creative Commons License