GENERAL INFO

Title: 000081037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1752.00828728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9906 -1.8338 -2.1089 3.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2047 -116.1664 -124.5046 -13.4441 -19.9447 -8.5371

JOB |

Energies

Energy Value Units
SCF Done: -1752.00823966 Eh
Zero-point correction 0.231543 Eh
Thermal correction to Energy 0.252013 Eh
Thermal correction to Enthalpy 0.252958 Eh
Thermal correction to Gibbs Free Energy 0.179013 Eh
Sum of electronic and zero-point Energies -1751.776696 Eh
Sum of electronic and thermal Energies -1751.756226 Eh
Sum of electronic and thermal Enthalpies -1751.755282 Eh
Sum of electronic and thermal Free Energies -1751.829226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3336 2.1568 1.2966 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3536 -117.4535 -117.6631 21.1624 14.8724 -7.1831

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