GENERAL INFO

Title: 000187820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 3 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: -1791.32244578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7317 0.8732 -1.3964 2.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9305 -107.5686 -132.9489 -1.4011 7.0271 -5.3518

JOB |

Energies

Energy Value Units
SCF Done: -1791.32242064 Eh
Zero-point correction 0.261203 Eh
Thermal correction to Energy 0.282909 Eh
Thermal correction to Enthalpy 0.283853 Eh
Thermal correction to Gibbs Free Energy 0.206613 Eh
Sum of electronic and zero-point Energies -1791.061218 Eh
Sum of electronic and thermal Energies -1791.039512 Eh
Sum of electronic and thermal Enthalpies -1791.038568 Eh
Sum of electronic and thermal Free Energies -1791.115808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7285 1.0766 1.2516 2.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4761 -106.7763 -133.1773 1.9250 8.0943 3.1268

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