GENERAL INFO

Title: 000081452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 5 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: -1558.08088132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0811 3.0252 -0.9146 7.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7252 -114.1258 -103.9530 0.4760 3.3376 -2.0530

JOB |

Energies

Energy Value Units
SCF Done: -1558.08087480 Eh
Zero-point correction 0.127492 Eh
Thermal correction to Energy 0.142680 Eh
Thermal correction to Enthalpy 0.143624 Eh
Thermal correction to Gibbs Free Energy 0.084632 Eh
Sum of electronic and zero-point Energies -1557.953383 Eh
Sum of electronic and thermal Energies -1557.938195 Eh
Sum of electronic and thermal Enthalpies -1557.937251 Eh
Sum of electronic and thermal Free Energies -1557.996243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0405 3.0592 1.0966 7.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0396 -112.0815 -104.5064 -2.1260 3.8407 2.5258

Report data Creative Commons License
This HTML file Creative Commons License