GENERAL INFO

Title: 000066794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 4 S 1
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: -1483.03049481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1962 -0.1031 3.0269 3.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0839 -84.5412 -96.6882 4.8258 -13.3105 3.1046

JOB |

Energies

Energy Value Units
SCF Done: -1483.03050338 Eh
Zero-point correction 0.124654 Eh
Thermal correction to Energy 0.139158 Eh
Thermal correction to Enthalpy 0.140102 Eh
Thermal correction to Gibbs Free Energy 0.080970 Eh
Sum of electronic and zero-point Energies -1482.905849 Eh
Sum of electronic and thermal Energies -1482.891346 Eh
Sum of electronic and thermal Enthalpies -1482.890402 Eh
Sum of electronic and thermal Free Energies -1482.949533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2877 -0.1888 3.0155 3.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9489 -83.7860 -97.4408 1.7400 -14.0413 1.9673

Report data Creative Commons License
This HTML file Creative Commons License