GENERAL INFO

Title: 000008292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 4 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: -1866.39312573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7383 3.0143 -1.6037 5.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7762 -113.1276 -138.2503 -17.6119 11.8990 -0.6986

JOB |

Energies

Energy Value Units
SCF Done: -1866.39313594 Eh
Zero-point correction 0.264370 Eh
Thermal correction to Energy 0.286892 Eh
Thermal correction to Enthalpy 0.287836 Eh
Thermal correction to Gibbs Free Energy 0.208661 Eh
Sum of electronic and zero-point Energies -1866.128766 Eh
Sum of electronic and thermal Energies -1866.106244 Eh
Sum of electronic and thermal Enthalpies -1866.105300 Eh
Sum of electronic and thermal Free Energies -1866.184475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6909 3.1326 1.5126 5.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3292 -113.4950 -138.5017 18.0796 12.0826 -0.2704

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