GENERAL INFO

Title: 000150999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99562
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: -1524.71088144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 -0.9470 -1.1050 1.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3522 -82.3075 -100.0292 -0.0527 -0.0162 2.6193

JOB |

Energies

Energy Value Units
SCF Done: -1524.71087190 Eh
Zero-point correction 0.206616 Eh
Thermal correction to Energy 0.222892 Eh
Thermal correction to Enthalpy 0.223836 Eh
Thermal correction to Gibbs Free Energy 0.159815 Eh
Sum of electronic and zero-point Energies -1524.504256 Eh
Sum of electronic and thermal Energies -1524.487980 Eh
Sum of electronic and thermal Enthalpies -1524.487036 Eh
Sum of electronic and thermal Free Energies -1524.551056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 0.8954 -1.1478 1.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3519 -83.0696 -100.2349 -0.0068 0.0305 -2.9233

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