GENERAL INFO

Title: 000140869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1524.29398245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9831 1.9550 1.1060 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2980 -112.8489 -106.7773 -9.1981 -5.6466 -3.9567

JOB |

Energies

Energy Value Units
SCF Done: -1524.29394421 Eh
Zero-point correction 0.170301 Eh
Thermal correction to Energy 0.185258 Eh
Thermal correction to Enthalpy 0.186202 Eh
Thermal correction to Gibbs Free Energy 0.122347 Eh
Sum of electronic and zero-point Energies -1524.123643 Eh
Sum of electronic and thermal Energies -1524.108686 Eh
Sum of electronic and thermal Enthalpies -1524.107742 Eh
Sum of electronic and thermal Free Energies -1524.171597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7421 2.7189 0.0145 5.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4448 -117.1860 -104.7972 14.5064 0.5450 -0.3631

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