GENERAL INFO

Title: 000019577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 4 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: -1827.13392477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8645 3.6540 -1.6670 5.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0251 -109.4345 -131.5513 -18.1117 8.6672 2.5095

JOB |

Energies

Energy Value Units
SCF Done: -1827.13392205 Eh
Zero-point correction 0.235600 Eh
Thermal correction to Energy 0.257188 Eh
Thermal correction to Enthalpy 0.258132 Eh
Thermal correction to Gibbs Free Energy 0.182141 Eh
Sum of electronic and zero-point Energies -1826.898322 Eh
Sum of electronic and thermal Energies -1826.876734 Eh
Sum of electronic and thermal Enthalpies -1826.875790 Eh
Sum of electronic and thermal Free Energies -1826.951781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8526 3.7138 1.5580 5.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7111 -109.8591 -131.5903 18.7499 9.3348 -2.9221

Report data Creative Commons License
This HTML file Creative Commons License