GENERAL INFO

Title: 000036405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1338.36548735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5899 1.8190 -5.7530 7.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1791 -139.3727 -148.2196 2.0067 13.4447 9.6758

JOB |

Energies

Energy Value Units
SCF Done: -1338.36555567 Eh
Zero-point correction 0.351990 Eh
Thermal correction to Energy 0.374116 Eh
Thermal correction to Enthalpy 0.375060 Eh
Thermal correction to Gibbs Free Energy 0.300664 Eh
Sum of electronic and zero-point Energies -1338.013566 Eh
Sum of electronic and thermal Energies -1337.991440 Eh
Sum of electronic and thermal Enthalpies -1337.990496 Eh
Sum of electronic and thermal Free Energies -1338.064892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5563 4.7320 4.5126 7.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1181 -148.4263 -141.7345 3.0860 10.5219 -8.2164

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