GENERAL INFO

Title: 000070377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 2 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: -1716.19106067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1675 0.6914 4.1084 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2276 -103.4590 -124.4213 -0.4043 6.2791 -2.0538

JOB |

Energies

Energy Value Units
SCF Done: -1716.19106436 Eh
Zero-point correction 0.258193 Eh
Thermal correction to Energy 0.278790 Eh
Thermal correction to Enthalpy 0.279734 Eh
Thermal correction to Gibbs Free Energy 0.202909 Eh
Sum of electronic and zero-point Energies -1715.932872 Eh
Sum of electronic and thermal Energies -1715.912274 Eh
Sum of electronic and thermal Enthalpies -1715.911330 Eh
Sum of electronic and thermal Free Energies -1715.988155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5152 -0.1190 3.8739 5.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6859 -103.7001 -122.5138 -2.2930 -4.5557 0.6787

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