GENERAL INFO

Title: 000269728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O2S2
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: -1752.62875750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0370 0.9513 -0.6540 8.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6019 -162.4388 -147.6718 -0.7277 9.0759 2.2706

JOB |

Energies

Energy Value Units
SCF Done: -1752.62875950 Eh
Zero-point correction 0.346634 Eh
Thermal correction to Energy 0.370248 Eh
Thermal correction to Enthalpy 0.371192 Eh
Thermal correction to Gibbs Free Energy 0.289771 Eh
Sum of electronic and zero-point Energies -1752.282126 Eh
Sum of electronic and thermal Energies -1752.258512 Eh
Sum of electronic and thermal Enthalpies -1752.257568 Eh
Sum of electronic and thermal Free Energies -1752.338989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3299 -2.9046 -1.9395 8.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4096 -164.6482 -143.9866 1.3981 -7.1969 -2.9197

Report data Creative Commons License
This HTML file Creative Commons License