GENERAL INFO

Title: 000262233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NOS
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: -1343.05789179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0616 0.8940 0.3030 0.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8088 -140.7446 -150.6627 2.3981 0.3836 -0.1639

JOB |

Energies

Energy Value Units
SCF Done: -1343.05791746 Eh
Zero-point correction 0.431384 Eh
Thermal correction to Energy 0.453065 Eh
Thermal correction to Enthalpy 0.454009 Eh
Thermal correction to Gibbs Free Energy 0.378699 Eh
Sum of electronic and zero-point Energies -1342.626533 Eh
Sum of electronic and thermal Energies -1342.604853 Eh
Sum of electronic and thermal Enthalpies -1342.603909 Eh
Sum of electronic and thermal Free Energies -1342.679219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 -0.8743 0.3601 0.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9812 -140.4733 -150.5746 2.2358 -0.6716 -0.6204

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