GENERAL INFO

Title: 000186404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 4 N 3 O 6 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: -3909.12159210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9062 0.2084 -1.9239 2.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.8766 -228.4722 -232.5680 12.8526 -6.3963 2.4136

JOB |

Energies

Energy Value Units
SCF Done: -3909.12146363 Eh
Zero-point correction 0.351807 Eh
Thermal correction to Energy 0.388539 Eh
Thermal correction to Enthalpy 0.389484 Eh
Thermal correction to Gibbs Free Energy 0.272511 Eh
Sum of electronic and zero-point Energies -3908.769657 Eh
Sum of electronic and thermal Energies -3908.732924 Eh
Sum of electronic and thermal Enthalpies -3908.731980 Eh
Sum of electronic and thermal Free Energies -3908.848953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0017 1.2449 -1.3505 2.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9849 -228.7335 -229.6978 11.1574 -3.1212 4.2191

Report data Creative Commons License
This HTML file Creative Commons License