GENERAL INFO

Title: 000146954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 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: -2379.53123002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6533 2.8070 3.3672 6.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7785 -175.8524 -175.9567 -5.2691 2.0560 -13.7960

JOB |

Energies

Energy Value Units
SCF Done: -2379.53128495 Eh
Zero-point correction 0.292746 Eh
Thermal correction to Energy 0.320114 Eh
Thermal correction to Enthalpy 0.321059 Eh
Thermal correction to Gibbs Free Energy 0.231740 Eh
Sum of electronic and zero-point Energies -2379.238539 Eh
Sum of electronic and thermal Energies -2379.211170 Eh
Sum of electronic and thermal Enthalpies -2379.210226 Eh
Sum of electronic and thermal Free Energies -2379.299545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7199 -1.2829 -4.1168 6.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3843 -162.2847 -188.0426 7.5701 1.6661 -7.1281

Report data Creative Commons License
This HTML file Creative Commons License