GENERAL INFO

Title: 000094861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 P 1 S 4
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: -2170.41572033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 0.1304 0.8081 0.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3491 -94.3760 -116.5521 0.1001 -0.1087 -0.0237

JOB |

Energies

Energy Value Units
SCF Done: -2170.41563252 Eh
Zero-point correction 0.202509 Eh
Thermal correction to Energy 0.220112 Eh
Thermal correction to Enthalpy 0.221057 Eh
Thermal correction to Gibbs Free Energy 0.151877 Eh
Sum of electronic and zero-point Energies -2170.213124 Eh
Sum of electronic and thermal Energies -2170.195520 Eh
Sum of electronic and thermal Enthalpies -2170.194576 Eh
Sum of electronic and thermal Free Energies -2170.263756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 0.1334 0.8080 0.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3424 -94.3733 -116.0846 -0.0695 -0.1280 0.0347

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