GENERAL INFO

Title: 000258925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N2PS
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: -1546.08208348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6247 -0.2533 3.4821 3.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6832 -135.6166 -156.0775 -1.6832 -1.0469 -2.9439

JOB |

Energies

Energy Value Units
SCF Done: -1546.08207710 Eh
Zero-point correction 0.351242 Eh
Thermal correction to Energy 0.371359 Eh
Thermal correction to Enthalpy 0.372304 Eh
Thermal correction to Gibbs Free Energy 0.301493 Eh
Sum of electronic and zero-point Energies -1545.730835 Eh
Sum of electronic and thermal Energies -1545.710718 Eh
Sum of electronic and thermal Enthalpies -1545.709773 Eh
Sum of electronic and thermal Free Energies -1545.780584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2746 0.3426 -3.6174 3.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1735 -135.6430 -154.2587 1.9612 3.4527 -2.2229

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