GENERAL INFO

Title: 000210364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 3 S 2
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: -1850.79214918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3072 0.4936 -0.1637 4.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1620 -155.3873 -172.9117 2.2579 2.0216 8.5575

JOB |

Energies

Energy Value Units
SCF Done: -1850.79200313 Eh
Zero-point correction 0.385255 Eh
Thermal correction to Energy 0.410578 Eh
Thermal correction to Enthalpy 0.411522 Eh
Thermal correction to Gibbs Free Energy 0.326491 Eh
Sum of electronic and zero-point Energies -1850.406748 Eh
Sum of electronic and thermal Energies -1850.381425 Eh
Sum of electronic and thermal Enthalpies -1850.380481 Eh
Sum of electronic and thermal Free Energies -1850.465512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3139 -0.2434 -0.3995 4.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4385 -151.9277 -176.2160 0.0079 -0.8542 2.1733

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