GENERAL INFO

Title: 000269430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl2NO3S
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: -1829.19330827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4997 -2.8444 0.0023 3.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4616 -100.0647 -102.4417 -8.3710 0.0075 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1829.19330903 Eh
Zero-point correction 0.104699 Eh
Thermal correction to Energy 0.118713 Eh
Thermal correction to Enthalpy 0.119657 Eh
Thermal correction to Gibbs Free Energy 0.061682 Eh
Sum of electronic and zero-point Energies -1829.088610 Eh
Sum of electronic and thermal Energies -1829.074596 Eh
Sum of electronic and thermal Enthalpies -1829.073652 Eh
Sum of electronic and thermal Free Energies -1829.131627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5036 2.8424 -0.0030 3.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1778 -100.6924 -102.4417 8.4282 -0.0137 -0.0021

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