GENERAL INFO

Title: 000155869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 2 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: -1603.21976428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6472 -0.2545 0.8160 1.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8189 -103.3649 -109.3131 -0.9434 2.6062 6.8196

JOB |

Energies

Energy Value Units
SCF Done: -1603.21961796 Eh
Zero-point correction 0.262349 Eh
Thermal correction to Energy 0.281261 Eh
Thermal correction to Enthalpy 0.282205 Eh
Thermal correction to Gibbs Free Energy 0.212187 Eh
Sum of electronic and zero-point Energies -1602.957269 Eh
Sum of electronic and thermal Energies -1602.938357 Eh
Sum of electronic and thermal Enthalpies -1602.937413 Eh
Sum of electronic and thermal Free Energies -1603.007431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7076 0.4622 0.6590 1.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2199 -100.7901 -111.2054 0.5592 1.8352 -5.1460

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