GENERAL INFO

Title: 000014459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 3 P 1 S 1
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: -1201.86860058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2746 -0.0599 3.0208 3.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5608 -73.1655 -92.4420 -0.9135 0.3137 1.0564

JOB |

Energies

Energy Value Units
SCF Done: -1201.86856339 Eh
Zero-point correction 0.209368 Eh
Thermal correction to Energy 0.225727 Eh
Thermal correction to Enthalpy 0.226672 Eh
Thermal correction to Gibbs Free Energy 0.161363 Eh
Sum of electronic and zero-point Energies -1201.659195 Eh
Sum of electronic and thermal Energies -1201.642836 Eh
Sum of electronic and thermal Enthalpies -1201.641892 Eh
Sum of electronic and thermal Free Energies -1201.707200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1307 0.5672 -2.9770 3.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7752 -72.0317 -92.5423 0.5563 -0.7829 1.9591

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