GENERAL INFO

Title: 000089980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 6 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: -1505.64659093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6947 -5.0599 -0.8491 7.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7741 -112.9437 -113.5420 5.0698 -14.5869 9.8363

JOB |

Energies

Energy Value Units
SCF Done: -1505.64661220 Eh
Zero-point correction 0.274545 Eh
Thermal correction to Energy 0.296870 Eh
Thermal correction to Enthalpy 0.297814 Eh
Thermal correction to Gibbs Free Energy 0.219772 Eh
Sum of electronic and zero-point Energies -1505.372067 Eh
Sum of electronic and thermal Energies -1505.349743 Eh
Sum of electronic and thermal Enthalpies -1505.348798 Eh
Sum of electronic and thermal Free Energies -1505.426840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7510 -5.5918 2.2164 7.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0329 -102.6053 -123.6220 -5.4137 -12.4814 5.9747

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