GENERAL INFO

Title: 000021007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 5 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: -1828.49540153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9921 2.8186 1.1678 5.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8033 -111.6839 -135.0029 -8.0262 -0.8261 3.4267

JOB |

Energies

Energy Value Units
SCF Done: -1828.49512790 Eh
Zero-point correction 0.272602 Eh
Thermal correction to Energy 0.295586 Eh
Thermal correction to Enthalpy 0.296531 Eh
Thermal correction to Gibbs Free Energy 0.215337 Eh
Sum of electronic and zero-point Energies -1828.222526 Eh
Sum of electronic and thermal Energies -1828.199542 Eh
Sum of electronic and thermal Enthalpies -1828.198597 Eh
Sum of electronic and thermal Free Energies -1828.279790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4787 -3.4295 -1.1695 5.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8212 -108.7872 -134.6579 12.9394 -1.8779 3.9740

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