GENERAL INFO

Title: 000232164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N3O2PS2
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: -2187.68004452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1888 1.3130 -0.2563 2.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5963 -170.5934 -191.5240 -2.9352 4.6337 -0.8893

JOB |

Energies

Energy Value Units
SCF Done: -2187.67997729 Eh
Zero-point correction 0.377620 Eh
Thermal correction to Energy 0.406023 Eh
Thermal correction to Enthalpy 0.406967 Eh
Thermal correction to Gibbs Free Energy 0.312678 Eh
Sum of electronic and zero-point Energies -2187.302358 Eh
Sum of electronic and thermal Energies -2187.273954 Eh
Sum of electronic and thermal Enthalpies -2187.273010 Eh
Sum of electronic and thermal Free Energies -2187.367299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1632 2.5521 0.1893 2.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4524 -152.3516 -191.6640 7.8478 1.9218 3.4972

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