GENERAL INFO

Title: 000094883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -1890.18508151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 -0.0981 3.0927 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5592 -100.8685 -118.3229 0.3678 0.0345 0.1273

JOB |

Energies

Energy Value Units
SCF Done: -1890.18507267 Eh
Zero-point correction 0.284283 Eh
Thermal correction to Energy 0.305651 Eh
Thermal correction to Enthalpy 0.306595 Eh
Thermal correction to Gibbs Free Energy 0.225503 Eh
Sum of electronic and zero-point Energies -1889.900789 Eh
Sum of electronic and thermal Energies -1889.879422 Eh
Sum of electronic and thermal Enthalpies -1889.878478 Eh
Sum of electronic and thermal Free Energies -1889.959569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1097 0.1024 3.0915 3.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7044 -101.7165 -116.6636 -0.0252 -0.1501 0.0499

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