GENERAL INFO

Title: 000008628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1 O 3 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: -1369.83579387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0112 -4.3735 -1.0006 4.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4174 -75.3075 -88.9325 3.5056 -7.0564 -4.2226

JOB |

Energies

Energy Value Units
SCF Done: -1369.83582012 Eh
Zero-point correction 0.115730 Eh
Thermal correction to Energy 0.128100 Eh
Thermal correction to Enthalpy 0.129044 Eh
Thermal correction to Gibbs Free Energy 0.076807 Eh
Sum of electronic and zero-point Energies -1369.720090 Eh
Sum of electronic and thermal Energies -1369.707720 Eh
Sum of electronic and thermal Enthalpies -1369.706776 Eh
Sum of electronic and thermal Free Energies -1369.759013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 4.3672 1.3399 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0848 -72.3248 -89.8306 -2.3754 6.5446 -3.7992

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