GENERAL INFO

Title: 000268845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26Cl2N2O4S2
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: -2940.23778952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5875 -1.0242 -3.5540 5.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2299 -225.7188 -227.9412 -19.2136 -15.2730 -13.6150

JOB |

Energies

Energy Value Units
SCF Done: -2940.23786326 Eh
Zero-point correction 0.434788 Eh
Thermal correction to Energy 0.467602 Eh
Thermal correction to Enthalpy 0.468546 Eh
Thermal correction to Gibbs Free Energy 0.366165 Eh
Sum of electronic and zero-point Energies -2939.803075 Eh
Sum of electronic and thermal Energies -2939.770261 Eh
Sum of electronic and thermal Enthalpies -2939.769317 Eh
Sum of electronic and thermal Free Energies -2939.871699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5743 -3.4355 1.4153 5.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9100 -226.1543 -228.2789 -14.5054 12.3687 14.3926

Report data Creative Commons License
This HTML file Creative Commons License