GENERAL INFO

Title: 000199149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -1961.94776252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6867 0.3202 2.9375 3.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8941 -103.5295 -121.4081 8.5184 -9.2314 7.0018

JOB |

Energies

Energy Value Units
SCF Done: -1961.94770976 Eh
Zero-point correction 0.236370 Eh
Thermal correction to Energy 0.255652 Eh
Thermal correction to Enthalpy 0.256596 Eh
Thermal correction to Gibbs Free Energy 0.184765 Eh
Sum of electronic and zero-point Energies -1961.711340 Eh
Sum of electronic and thermal Energies -1961.692058 Eh
Sum of electronic and thermal Enthalpies -1961.691114 Eh
Sum of electronic and thermal Free Energies -1961.762945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1646 0.7560 2.6976 3.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5175 -99.2538 -115.2990 6.9587 -13.0927 1.6679

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