GENERAL INFO

Title: 000247821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl3NO3S
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: -2406.32344725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1889 -3.5098 0.1421 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9362 -141.2101 -124.3026 -9.8310 1.6594 -2.1642

JOB |

Energies

Energy Value Units
SCF Done: -2406.32349290 Eh
Zero-point correction 0.179049 Eh
Thermal correction to Energy 0.198055 Eh
Thermal correction to Enthalpy 0.198999 Eh
Thermal correction to Gibbs Free Energy 0.126920 Eh
Sum of electronic and zero-point Energies -2406.144444 Eh
Sum of electronic and thermal Energies -2406.125438 Eh
Sum of electronic and thermal Enthalpies -2406.124494 Eh
Sum of electronic and thermal Free Energies -2406.196573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8347 -4.0740 -0.0246 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1710 -140.0267 -124.3653 -13.8969 2.4355 -1.2907

Report data Creative Commons License
This HTML file Creative Commons License