GENERAL INFO

Title: 000177581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1639.62389180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2759 3.1055 -1.9770 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5522 -109.2107 -123.9444 1.8088 2.6061 4.4730

JOB |

Energies

Energy Value Units
SCF Done: -1639.62373748 Eh
Zero-point correction 0.220064 Eh
Thermal correction to Energy 0.236613 Eh
Thermal correction to Enthalpy 0.237557 Eh
Thermal correction to Gibbs Free Energy 0.172684 Eh
Sum of electronic and zero-point Energies -1639.403673 Eh
Sum of electronic and thermal Energies -1639.387124 Eh
Sum of electronic and thermal Enthalpies -1639.386180 Eh
Sum of electronic and thermal Free Energies -1639.451053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5445 -3.0452 -2.0155 3.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1176 -107.1136 -124.1738 0.8305 -2.1255 -3.2496

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