GENERAL INFO

Title: 000096705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 O 2 P 1 S 1
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: -1429.97696078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0180 0.8070 4.1653 4.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0730 -108.4784 -136.3310 -0.1774 -0.1512 -3.8120

JOB |

Energies

Energy Value Units
SCF Done: -1429.97695510 Eh
Zero-point correction 0.230114 Eh
Thermal correction to Energy 0.246237 Eh
Thermal correction to Enthalpy 0.247182 Eh
Thermal correction to Gibbs Free Energy 0.186564 Eh
Sum of electronic and zero-point Energies -1429.746841 Eh
Sum of electronic and thermal Energies -1429.730718 Eh
Sum of electronic and thermal Enthalpies -1429.729773 Eh
Sum of electronic and thermal Free Energies -1429.790391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.5967 -4.2006 4.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0709 -108.1487 -135.5286 0.0516 0.0121 2.2516

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