GENERAL INFO

Title: 000200537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1379.30276906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4504 -0.0870 3.2254 6.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6202 -130.2229 -124.9601 3.5449 -11.0895 3.6235

JOB |

Energies

Energy Value Units
SCF Done: -1379.30276722 Eh
Zero-point correction 0.419404 Eh
Thermal correction to Energy 0.441490 Eh
Thermal correction to Enthalpy 0.442434 Eh
Thermal correction to Gibbs Free Energy 0.368672 Eh
Sum of electronic and zero-point Energies -1378.883364 Eh
Sum of electronic and thermal Energies -1378.861277 Eh
Sum of electronic and thermal Enthalpies -1378.860333 Eh
Sum of electronic and thermal Free Energies -1378.934096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3102 -2.9983 1.4240 6.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8285 -121.5989 -133.5620 -9.6322 5.2001 -0.7484

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