GENERAL INFO

Title: 000262175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NOS
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: -1339.51359983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1624 3.0424 0.1606 3.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5858 -131.4754 -145.3910 2.1506 5.9382 21.8618

JOB |

Energies

Energy Value Units
SCF Done: -1339.51364928 Eh
Zero-point correction 0.360683 Eh
Thermal correction to Energy 0.383844 Eh
Thermal correction to Enthalpy 0.384788 Eh
Thermal correction to Gibbs Free Energy 0.303043 Eh
Sum of electronic and zero-point Energies -1339.152966 Eh
Sum of electronic and thermal Energies -1339.129806 Eh
Sum of electronic and thermal Enthalpies -1339.128862 Eh
Sum of electronic and thermal Free Energies -1339.210607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7234 -1.7401 -0.4319 3.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0347 -122.7882 -155.1691 -4.9252 6.2997 -15.2367

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