GENERAL INFO

Title: 000083376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -1452.93819322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1480 -3.2622 0.0421 3.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7772 -96.5151 -98.6937 -0.7007 0.5012 -5.3209

JOB |

Energies

Energy Value Units
SCF Done: -1452.93821557 Eh
Zero-point correction 0.252553 Eh
Thermal correction to Energy 0.269587 Eh
Thermal correction to Enthalpy 0.270531 Eh
Thermal correction to Gibbs Free Energy 0.206884 Eh
Sum of electronic and zero-point Energies -1452.685662 Eh
Sum of electronic and thermal Energies -1452.668629 Eh
Sum of electronic and thermal Enthalpies -1452.667685 Eh
Sum of electronic and thermal Free Energies -1452.731332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1895 -1.3996 2.9446 3.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8083 -102.6588 -91.1665 0.0355 0.9290 2.2146

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