GENERAL INFO

Title: 000053117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 O 4 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: -1830.82356248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0382 0.8479 -0.2835 0.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2972 -130.9092 -122.9508 -1.1994 9.5362 -3.6170

JOB |

Energies

Energy Value Units
SCF Done: -1830.82349388 Eh
Zero-point correction 0.303738 Eh
Thermal correction to Energy 0.327200 Eh
Thermal correction to Enthalpy 0.328144 Eh
Thermal correction to Gibbs Free Energy 0.247888 Eh
Sum of electronic and zero-point Energies -1830.519756 Eh
Sum of electronic and thermal Energies -1830.496294 Eh
Sum of electronic and thermal Enthalpies -1830.495350 Eh
Sum of electronic and thermal Free Energies -1830.575606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1352 -0.5597 -0.6857 0.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3925 -123.1656 -131.4484 7.1645 -3.1157 0.6183

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