GENERAL INFO

Title: 000279207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13PS
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: -1279.68174646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 -1.8699 2.1958 2.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6484 -99.9782 -116.5928 -0.0055 0.0951 3.1871

JOB |

Energies

Energy Value Units
SCF Done: -1279.68174303 Eh
Zero-point correction 0.220953 Eh
Thermal correction to Energy 0.234463 Eh
Thermal correction to Enthalpy 0.235407 Eh
Thermal correction to Gibbs Free Energy 0.180671 Eh
Sum of electronic and zero-point Energies -1279.460790 Eh
Sum of electronic and thermal Energies -1279.447280 Eh
Sum of electronic and thermal Enthalpies -1279.446336 Eh
Sum of electronic and thermal Free Energies -1279.501072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.9386 -2.1356 2.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6473 -100.1226 -115.7503 0.0000 -0.0009 -3.3819

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