GENERAL INFO

Title: 000053116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -1752.31528590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7489 -1.8399 -1.5891 2.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8022 -114.2925 -117.1539 8.6350 -0.7544 -9.0566

JOB |

Energies

Energy Value Units
SCF Done: -1752.31518523 Eh
Zero-point correction 0.247631 Eh
Thermal correction to Energy 0.268767 Eh
Thermal correction to Enthalpy 0.269711 Eh
Thermal correction to Gibbs Free Energy 0.193374 Eh
Sum of electronic and zero-point Energies -1752.067554 Eh
Sum of electronic and thermal Energies -1752.046418 Eh
Sum of electronic and thermal Enthalpies -1752.045474 Eh
Sum of electronic and thermal Free Energies -1752.121811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9036 0.1721 -2.3064 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2036 -109.9277 -120.0328 1.7311 7.3412 4.1053

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