GENERAL INFO

Title: 000198826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1410.07288434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0808 6.8485 -0.9050 13.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3124 -103.6908 -143.0567 35.9525 14.4530 3.3778

JOB |

Energies

Energy Value Units
SCF Done: -1410.07283064 Eh
Zero-point correction 0.368949 Eh
Thermal correction to Energy 0.392188 Eh
Thermal correction to Enthalpy 0.393132 Eh
Thermal correction to Gibbs Free Energy 0.315240 Eh
Sum of electronic and zero-point Energies -1409.703881 Eh
Sum of electronic and thermal Energies -1409.680643 Eh
Sum of electronic and thermal Enthalpies -1409.679699 Eh
Sum of electronic and thermal Free Energies -1409.757590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7015 5.8535 -1.2514 14.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2605 -106.9165 -143.6623 37.0133 11.7993 0.4892

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