GENERAL INFO

Title: 000177528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 O 1 P 1 S 3
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: -2421.97697343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8685 1.4746 -1.8387 3.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4588 -161.2556 -195.3106 1.7036 0.9838 2.4339

JOB |

Energies

Energy Value Units
SCF Done: -2421.97688939 Eh
Zero-point correction 0.360027 Eh
Thermal correction to Energy 0.386205 Eh
Thermal correction to Enthalpy 0.387149 Eh
Thermal correction to Gibbs Free Energy 0.297453 Eh
Sum of electronic and zero-point Energies -2421.616862 Eh
Sum of electronic and thermal Energies -2421.590684 Eh
Sum of electronic and thermal Enthalpies -2421.589740 Eh
Sum of electronic and thermal Free Energies -2421.679436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4135 -0.1670 -1.7887 3.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4375 -161.6856 -195.1200 -1.2057 -2.7634 -0.2910

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