GENERAL INFO

Title: 000082418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 3 P 1 S 1
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: -1280.37851528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7883 -3.9766 0.6224 4.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0352 -107.6270 -91.6219 1.7388 0.6814 3.3671

JOB |

Energies

Energy Value Units
SCF Done: -1280.37852215 Eh
Zero-point correction 0.266131 Eh
Thermal correction to Energy 0.284964 Eh
Thermal correction to Enthalpy 0.285909 Eh
Thermal correction to Gibbs Free Energy 0.215516 Eh
Sum of electronic and zero-point Energies -1280.112391 Eh
Sum of electronic and thermal Energies -1280.093558 Eh
Sum of electronic and thermal Enthalpies -1280.092614 Eh
Sum of electronic and thermal Free Energies -1280.163006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7717 -3.6055 1.7965 4.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0931 -101.9914 -95.9110 1.7649 -0.2373 7.6446

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