GENERAL INFO

Title: 000039854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1713.76716920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3589 3.2866 0.9485 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9408 -149.4761 -121.8886 12.0125 15.4209 -8.0212

JOB |

Energies

Energy Value Units
SCF Done: -1713.76708842 Eh
Zero-point correction 0.204303 Eh
Thermal correction to Energy 0.223262 Eh
Thermal correction to Enthalpy 0.224206 Eh
Thermal correction to Gibbs Free Energy 0.153326 Eh
Sum of electronic and zero-point Energies -1713.562786 Eh
Sum of electronic and thermal Energies -1713.543827 Eh
Sum of electronic and thermal Enthalpies -1713.542883 Eh
Sum of electronic and thermal Free Energies -1713.613763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9447 3.1093 1.1297 3.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0792 -152.4587 -122.5827 7.0545 13.6465 -12.1885

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