GENERAL INFO

Title: 000153728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1681.71844112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4678 -2.2124 -1.8987 2.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8966 -119.7033 -123.2132 -0.2598 -1.4583 -5.5896

JOB |

Energies

Energy Value Units
SCF Done: -1681.71844247 Eh
Zero-point correction 0.314442 Eh
Thermal correction to Energy 0.336689 Eh
Thermal correction to Enthalpy 0.337633 Eh
Thermal correction to Gibbs Free Energy 0.260620 Eh
Sum of electronic and zero-point Energies -1681.404001 Eh
Sum of electronic and thermal Energies -1681.381754 Eh
Sum of electronic and thermal Enthalpies -1681.380810 Eh
Sum of electronic and thermal Free Energies -1681.457823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4659 -2.2188 1.8917 2.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9628 -118.2704 -123.3480 0.2326 -1.6236 5.0788

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