GENERAL INFO

Title: 000107184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 5 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: -1428.26821784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8197 2.7628 0.8725 4.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4351 -92.5046 -115.4468 -6.4719 -20.5823 -4.8201

JOB |

Energies

Energy Value Units
SCF Done: -1428.26821885 Eh
Zero-point correction 0.230381 Eh
Thermal correction to Energy 0.249234 Eh
Thermal correction to Enthalpy 0.250178 Eh
Thermal correction to Gibbs Free Energy 0.179547 Eh
Sum of electronic and zero-point Energies -1428.037838 Eh
Sum of electronic and thermal Energies -1428.018985 Eh
Sum of electronic and thermal Enthalpies -1428.018041 Eh
Sum of electronic and thermal Free Energies -1428.088672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1977 -2.3848 0.6525 4.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2637 -92.4622 -115.1790 -8.3501 19.2863 4.1081

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