GENERAL INFO

Title: 000165431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 2 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: -1278.94941145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4143 -0.3061 4.7058 4.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6929 -98.6579 -104.6627 -3.7533 5.9960 1.0642

JOB |

Energies

Energy Value Units
SCF Done: -1278.94940829 Eh
Zero-point correction 0.230582 Eh
Thermal correction to Energy 0.247218 Eh
Thermal correction to Enthalpy 0.248162 Eh
Thermal correction to Gibbs Free Energy 0.183708 Eh
Sum of electronic and zero-point Energies -1278.718826 Eh
Sum of electronic and thermal Energies -1278.702191 Eh
Sum of electronic and thermal Enthalpies -1278.701246 Eh
Sum of electronic and thermal Free Energies -1278.765700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6376 1.2840 -4.4623 4.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2326 -98.7595 -102.0737 1.4167 6.0677 0.7194

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