GENERAL INFO

Title: 000200832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1683.66443383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1980 0.5370 1.8721 1.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7326 -114.5167 -131.9089 1.5105 0.4479 5.3539

JOB |

Energies

Energy Value Units
SCF Done: -1683.66431351 Eh
Zero-point correction 0.334954 Eh
Thermal correction to Energy 0.355976 Eh
Thermal correction to Enthalpy 0.356920 Eh
Thermal correction to Gibbs Free Energy 0.281267 Eh
Sum of electronic and zero-point Energies -1683.329360 Eh
Sum of electronic and thermal Energies -1683.308337 Eh
Sum of electronic and thermal Enthalpies -1683.307393 Eh
Sum of electronic and thermal Free Energies -1683.383046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7671 -0.4347 1.7484 1.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4961 -117.9430 -132.3828 -2.7196 3.0993 0.0203

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