GENERAL INFO

Title: 000107351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 1 O 5 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: -2286.66785717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0980 -0.3246 1.0189 8.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9598 -121.4482 -138.1570 2.6374 -10.6991 6.6845

JOB |

Energies

Energy Value Units
SCF Done: -2286.66766605 Eh
Zero-point correction 0.242004 Eh
Thermal correction to Energy 0.264623 Eh
Thermal correction to Enthalpy 0.265568 Eh
Thermal correction to Gibbs Free Energy 0.185256 Eh
Sum of electronic and zero-point Energies -2286.425662 Eh
Sum of electronic and thermal Energies -2286.403043 Eh
Sum of electronic and thermal Enthalpies -2286.402099 Eh
Sum of electronic and thermal Free Energies -2286.482410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9587 -1.3520 -1.2495 8.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9185 -120.4002 -138.0412 1.3181 -11.8620 -3.9069

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