GENERAL INFO

Title: 000070463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -1413.69492999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9050 1.0923 -1.4790 2.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0810 -81.2378 -90.6266 2.9472 0.7384 0.0423

JOB |

Energies

Energy Value Units
SCF Done: -1413.69489424 Eh
Zero-point correction 0.226871 Eh
Thermal correction to Energy 0.242373 Eh
Thermal correction to Enthalpy 0.243317 Eh
Thermal correction to Gibbs Free Energy 0.180969 Eh
Sum of electronic and zero-point Energies -1413.468023 Eh
Sum of electronic and thermal Energies -1413.452521 Eh
Sum of electronic and thermal Enthalpies -1413.451577 Eh
Sum of electronic and thermal Free Energies -1413.513925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0251 1.1990 -1.3085 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7605 -79.5980 -90.0435 1.8839 1.3373 0.9994

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