GENERAL INFO

Title: 000187728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 3 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: -1453.92447872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0733 4.4037 -0.4616 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5855 -159.9839 -146.9402 0.2513 -12.7559 10.7394

JOB |

Energies

Energy Value Units
SCF Done: -1453.92434549 Eh
Zero-point correction 0.403620 Eh
Thermal correction to Energy 0.429761 Eh
Thermal correction to Enthalpy 0.430705 Eh
Thermal correction to Gibbs Free Energy 0.345171 Eh
Sum of electronic and zero-point Energies -1453.520725 Eh
Sum of electronic and thermal Energies -1453.494584 Eh
Sum of electronic and thermal Enthalpies -1453.493640 Eh
Sum of electronic and thermal Free Energies -1453.579175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4670 2.0628 -3.8906 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3223 -143.5306 -164.8266 -9.6870 -8.0588 1.0688

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