GENERAL INFO

Title: 000117668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 O 2 P 1 S 3
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: -2153.42070340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9872 0.0783 -3.4735 4.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4190 -133.2016 -140.9939 -13.1809 -6.5739 -3.6277

JOB |

Energies

Energy Value Units
SCF Done: -2153.42049769 Eh
Zero-point correction 0.288132 Eh
Thermal correction to Energy 0.310427 Eh
Thermal correction to Enthalpy 0.311371 Eh
Thermal correction to Gibbs Free Energy 0.229451 Eh
Sum of electronic and zero-point Energies -2153.132366 Eh
Sum of electronic and thermal Energies -2153.110071 Eh
Sum of electronic and thermal Enthalpies -2153.109127 Eh
Sum of electronic and thermal Free Energies -2153.191047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4578 0.0257 3.7286 4.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5085 -138.8729 -137.8341 11.8710 -5.5013 3.9823

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