GENERAL INFO

Title: 000223173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17PS4
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: -2361.89132268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8578 1.5356 -1.3277 2.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8612 -129.7231 -136.4923 6.1054 1.7708 -3.7802

JOB |

Energies

Energy Value Units
SCF Done: -2361.89132349 Eh
Zero-point correction 0.252493 Eh
Thermal correction to Energy 0.273743 Eh
Thermal correction to Enthalpy 0.274687 Eh
Thermal correction to Gibbs Free Energy 0.199296 Eh
Sum of electronic and zero-point Energies -2361.638831 Eh
Sum of electronic and thermal Energies -2361.617580 Eh
Sum of electronic and thermal Enthalpies -2361.616636 Eh
Sum of electronic and thermal Free Energies -2361.692027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2104 -1.6256 0.2069 2.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5927 -126.2151 -139.3017 3.3862 -1.0544 -1.3536

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