GENERAL INFO

Title: 000036991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 2 S 1
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: -1301.68156528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4022 4.6129 -2.1250 5.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2042 -138.5109 -133.3906 7.6031 0.6290 -4.0301

JOB |

Energies

Energy Value Units
SCF Done: -1301.68143428 Eh
Zero-point correction 0.369511 Eh
Thermal correction to Energy 0.392238 Eh
Thermal correction to Enthalpy 0.393182 Eh
Thermal correction to Gibbs Free Energy 0.312047 Eh
Sum of electronic and zero-point Energies -1301.311923 Eh
Sum of electronic and thermal Energies -1301.289196 Eh
Sum of electronic and thermal Enthalpies -1301.288252 Eh
Sum of electronic and thermal Free Energies -1301.369388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4008 5.0121 -0.8208 5.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9711 -134.5101 -135.7995 7.6483 2.6190 -5.1038

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