GENERAL INFO

Title: 000235504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClNO3S
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: -1369.83832967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4583 -2.1816 1.0283 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6436 -73.8404 -88.9051 0.7121 -8.0162 2.2502

JOB |

Energies

Energy Value Units
SCF Done: -1369.83831883 Eh
Zero-point correction 0.115869 Eh
Thermal correction to Energy 0.128184 Eh
Thermal correction to Enthalpy 0.129128 Eh
Thermal correction to Gibbs Free Energy 0.077036 Eh
Sum of electronic and zero-point Energies -1369.722450 Eh
Sum of electronic and thermal Energies -1369.710135 Eh
Sum of electronic and thermal Enthalpies -1369.709191 Eh
Sum of electronic and thermal Free Energies -1369.761283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4924 2.0624 1.2096 2.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6457 -73.5058 -89.6635 -0.1635 8.3737 -1.0507

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