GENERAL INFO

Title: 000178664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 1 P 1 S 3
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: -1926.07327108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5162 0.4645 2.8394 3.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3729 -120.4266 -120.8027 -0.9367 10.6739 -0.8474

JOB |

Energies

Energy Value Units
SCF Done: -1926.07317982 Eh
Zero-point correction 0.260708 Eh
Thermal correction to Energy 0.280774 Eh
Thermal correction to Enthalpy 0.281719 Eh
Thermal correction to Gibbs Free Energy 0.207269 Eh
Sum of electronic and zero-point Energies -1925.812472 Eh
Sum of electronic and thermal Energies -1925.792405 Eh
Sum of electronic and thermal Enthalpies -1925.791461 Eh
Sum of electronic and thermal Free Energies -1925.865911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2147 -0.2989 -0.3957 3.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1507 -97.7367 -120.5344 -1.7416 -0.2096 0.8389

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