GENERAL INFO

Title: 000001704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1504.31327999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0838 1.7979 -0.6033 1.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8665 -137.2992 -105.6700 -9.2353 -0.4600 -3.6793

JOB |

Energies

Energy Value Units
SCF Done: -1504.31326469 Eh
Zero-point correction 0.239236 Eh
Thermal correction to Energy 0.259394 Eh
Thermal correction to Enthalpy 0.260338 Eh
Thermal correction to Gibbs Free Energy 0.186378 Eh
Sum of electronic and zero-point Energies -1504.074029 Eh
Sum of electronic and thermal Energies -1504.053871 Eh
Sum of electronic and thermal Enthalpies -1504.052927 Eh
Sum of electronic and thermal Free Energies -1504.126886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 -1.8963 -0.0651 1.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8714 -130.4490 -112.1727 9.4014 3.6877 -13.3601

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