GENERAL INFO

Title: 000216235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O6S2
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: -2509.86982016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1532 1.2807 0.3906 5.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4271 -183.0545 -183.4636 -7.6778 -5.5678 -8.3000

JOB |

Energies

Energy Value Units
SCF Done: -2509.86984350 Eh
Zero-point correction 0.298824 Eh
Thermal correction to Energy 0.327988 Eh
Thermal correction to Enthalpy 0.328932 Eh
Thermal correction to Gibbs Free Energy 0.233638 Eh
Sum of electronic and zero-point Energies -2509.571019 Eh
Sum of electronic and thermal Energies -2509.541856 Eh
Sum of electronic and thermal Enthalpies -2509.540912 Eh
Sum of electronic and thermal Free Energies -2509.636206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2940 0.2664 0.4978 5.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0526 -176.6322 -192.2337 2.0998 -5.3054 4.8129

Report data Creative Commons License
This HTML file Creative Commons License