GENERAL INFO

Title: 000185730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1599.78917876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3697 -2.0352 -4.4243 5.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0852 -102.0981 -96.5918 -4.3660 5.7032 -6.5903

JOB |

Energies

Energy Value Units
SCF Done: -1599.78921689 Eh
Zero-point correction 0.209632 Eh
Thermal correction to Energy 0.227135 Eh
Thermal correction to Enthalpy 0.228079 Eh
Thermal correction to Gibbs Free Energy 0.162284 Eh
Sum of electronic and zero-point Energies -1599.579585 Eh
Sum of electronic and thermal Energies -1599.562082 Eh
Sum of electronic and thermal Enthalpies -1599.561138 Eh
Sum of electronic and thermal Free Energies -1599.626932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4196 -4.4696 -1.8408 5.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1066 -103.7652 -92.3819 1.9963 7.0525 3.2416

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