GENERAL INFO

Title: 000005466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 2 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: -1776.94862056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2448 -1.0871 -0.4370 1.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1583 -154.9905 -164.0847 9.6263 2.2967 0.3325

JOB |

Energies

Energy Value Units
SCF Done: -1776.94863769 Eh
Zero-point correction 0.404238 Eh
Thermal correction to Energy 0.430275 Eh
Thermal correction to Enthalpy 0.431219 Eh
Thermal correction to Gibbs Free Energy 0.343853 Eh
Sum of electronic and zero-point Energies -1776.544400 Eh
Sum of electronic and thermal Energies -1776.518363 Eh
Sum of electronic and thermal Enthalpies -1776.517419 Eh
Sum of electronic and thermal Free Energies -1776.604785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2053 1.1734 0.3020 1.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1635 -154.1755 -164.2941 -9.6472 -1.7610 -0.6274

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