GENERAL INFO

Title: 000057537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 1 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: -1265.77135716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7699 -0.3566 0.6724 1.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4567 -130.1809 -146.3657 -3.2537 3.4376 1.7407

JOB |

Energies

Energy Value Units
SCF Done: -1265.77124720 Eh
Zero-point correction 0.395415 Eh
Thermal correction to Energy 0.417472 Eh
Thermal correction to Enthalpy 0.418416 Eh
Thermal correction to Gibbs Free Energy 0.340510 Eh
Sum of electronic and zero-point Energies -1265.375832 Eh
Sum of electronic and thermal Energies -1265.353775 Eh
Sum of electronic and thermal Enthalpies -1265.352831 Eh
Sum of electronic and thermal Free Energies -1265.430737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7846 -0.3188 -0.6520 1.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1611 -129.9268 -146.5857 3.2301 3.5137 -0.5028

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