GENERAL INFO

Title: 000081410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1 O 2 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: -1294.66693007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8511 -0.4236 -2.4947 4.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7992 -79.4847 -82.3884 -4.4992 -11.3530 2.5647

JOB |

Energies

Energy Value Units
SCF Done: -1294.66695346 Eh
Zero-point correction 0.111484 Eh
Thermal correction to Energy 0.122826 Eh
Thermal correction to Enthalpy 0.123770 Eh
Thermal correction to Gibbs Free Energy 0.074004 Eh
Sum of electronic and zero-point Energies -1294.555469 Eh
Sum of electronic and thermal Energies -1294.544128 Eh
Sum of electronic and thermal Enthalpies -1294.543183 Eh
Sum of electronic and thermal Free Energies -1294.592949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7901 0.4495 2.5818 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2980 -77.3586 -84.7000 7.9717 9.0747 2.1368

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