GENERAL INFO

Title: 000003289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 2 P 1 S 2
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: -1603.21626717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6507 1.2926 1.0698 1.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3889 -94.5114 -112.2176 2.6578 2.1384 1.4974

JOB |

Energies

Energy Value Units
SCF Done: -1603.21627596 Eh
Zero-point correction 0.262517 Eh
Thermal correction to Energy 0.282413 Eh
Thermal correction to Enthalpy 0.283357 Eh
Thermal correction to Gibbs Free Energy 0.210153 Eh
Sum of electronic and zero-point Energies -1602.953759 Eh
Sum of electronic and thermal Energies -1602.933863 Eh
Sum of electronic and thermal Enthalpies -1602.932919 Eh
Sum of electronic and thermal Free Energies -1603.006123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9218 1.1834 0.9930 1.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4273 -96.5319 -112.5873 1.0120 2.6015 -1.1131

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