GENERAL INFO

Title: 000023046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 4 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: -1429.21696734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6273 -0.7102 -2.6248 2.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5062 -100.2232 -111.0347 -13.8705 -13.4763 -2.1338

JOB |

Energies

Energy Value Units
SCF Done: -1429.21694805 Eh
Zero-point correction 0.235180 Eh
Thermal correction to Energy 0.254972 Eh
Thermal correction to Enthalpy 0.255916 Eh
Thermal correction to Gibbs Free Energy 0.184304 Eh
Sum of electronic and zero-point Energies -1428.981768 Eh
Sum of electronic and thermal Energies -1428.961976 Eh
Sum of electronic and thermal Enthalpies -1428.961032 Eh
Sum of electronic and thermal Free Energies -1429.032644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6828 1.2919 2.3774 2.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1220 -102.6834 -109.6694 16.4664 10.5239 -3.9309

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