GENERAL INFO

Title: 000163513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1681.72469010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2846 -1.8353 1.4415 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0846 -113.3472 -125.6498 -2.0543 -2.2281 -2.0364

JOB |

Energies

Energy Value Units
SCF Done: -1681.72455993 Eh
Zero-point correction 0.316712 Eh
Thermal correction to Energy 0.339274 Eh
Thermal correction to Enthalpy 0.340218 Eh
Thermal correction to Gibbs Free Energy 0.263186 Eh
Sum of electronic and zero-point Energies -1681.407848 Eh
Sum of electronic and thermal Energies -1681.385286 Eh
Sum of electronic and thermal Enthalpies -1681.384341 Eh
Sum of electronic and thermal Free Energies -1681.461373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4156 2.0294 -1.1131 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7799 -113.3787 -126.1329 0.3047 1.6543 0.0754

Report data Creative Commons License
This HTML file Creative Commons License