GENERAL INFO

Title: 000085974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 O 3 P 1 S 1
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: -1358.88437914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0474 -0.4189 -0.8660 0.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5261 -98.8968 -118.7499 0.3921 -2.6481 0.4271

JOB |

Energies

Energy Value Units
SCF Done: -1358.88437017 Eh
Zero-point correction 0.320376 Eh
Thermal correction to Energy 0.342036 Eh
Thermal correction to Enthalpy 0.342980 Eh
Thermal correction to Gibbs Free Energy 0.266473 Eh
Sum of electronic and zero-point Energies -1358.563994 Eh
Sum of electronic and thermal Energies -1358.542334 Eh
Sum of electronic and thermal Enthalpies -1358.541390 Eh
Sum of electronic and thermal Free Energies -1358.617897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 0.4425 -0.8559 0.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5904 -98.8839 -118.5090 0.2426 2.9052 -0.1788

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