GENERAL INFO

Title: 000187721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111368
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: -1776.79207466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4385 -3.7524 1.8947 4.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4856 -171.0368 -164.6671 11.3556 9.8556 9.0968

JOB |

Energies

Energy Value Units
SCF Done: -1776.79196446 Eh
Zero-point correction 0.402215 Eh
Thermal correction to Energy 0.428792 Eh
Thermal correction to Enthalpy 0.429737 Eh
Thermal correction to Gibbs Free Energy 0.341293 Eh
Sum of electronic and zero-point Energies -1776.389749 Eh
Sum of electronic and thermal Energies -1776.363172 Eh
Sum of electronic and thermal Enthalpies -1776.362228 Eh
Sum of electronic and thermal Free Energies -1776.450672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1813 0.7340 -4.2194 4.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1070 -163.0397 -176.5340 -10.0730 2.5689 1.7248

Report data Creative Commons License
This HTML file Creative Commons License