GENERAL INFO

Title: 000016737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1524.70909370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 -2.7935 -1.5774 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7343 -93.7234 -95.1178 0.9814 -1.2783 -6.1846

JOB |

Energies

Energy Value Units
SCF Done: -1524.70908958 Eh
Zero-point correction 0.205712 Eh
Thermal correction to Energy 0.222354 Eh
Thermal correction to Enthalpy 0.223299 Eh
Thermal correction to Gibbs Free Energy 0.158795 Eh
Sum of electronic and zero-point Energies -1524.503378 Eh
Sum of electronic and thermal Energies -1524.486735 Eh
Sum of electronic and thermal Enthalpies -1524.485791 Eh
Sum of electronic and thermal Free Energies -1524.550295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0897 -2.7828 1.6042 3.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7806 -91.6172 -95.6824 -1.1337 -1.0538 5.9818

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