GENERAL INFO

Title: 000207408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -2346.80370909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4593 -1.9415 -2.3607 3.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0128 -171.3282 -170.8913 -15.4491 13.5056 2.4307

JOB |

Energies

Energy Value Units
SCF Done: -2346.80371179 Eh
Zero-point correction 0.353108 Eh
Thermal correction to Energy 0.379754 Eh
Thermal correction to Enthalpy 0.380698 Eh
Thermal correction to Gibbs Free Energy 0.290452 Eh
Sum of electronic and zero-point Energies -2346.450603 Eh
Sum of electronic and thermal Energies -2346.423958 Eh
Sum of electronic and thermal Enthalpies -2346.423014 Eh
Sum of electronic and thermal Free Energies -2346.513259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6549 1.3156 -2.2553 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7811 -182.0027 -171.3727 0.3266 -10.6488 -10.0582

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