GENERAL INFO

Title: 000046398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 O 1 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: -1295.79723326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4947 3.5216 -0.0003 4.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7501 -81.5428 -86.0096 -4.4293 0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1295.79723374 Eh
Zero-point correction 0.121067 Eh
Thermal correction to Energy 0.132001 Eh
Thermal correction to Enthalpy 0.132946 Eh
Thermal correction to Gibbs Free Energy 0.083077 Eh
Sum of electronic and zero-point Energies -1295.676167 Eh
Sum of electronic and thermal Energies -1295.665232 Eh
Sum of electronic and thermal Enthalpies -1295.664288 Eh
Sum of electronic and thermal Free Energies -1295.714156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 3.4912 0.0003 4.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6156 -80.9963 -86.0096 4.6270 0.0009 0.0005

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