GENERAL INFO

Title: 000087108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 N 2 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: -1887.84255003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0283 -0.3479 -5.3692 7.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5467 -113.0358 -114.0293 0.2292 13.2844 -0.3744

JOB |

Energies

Energy Value Units
SCF Done: -1887.84254930 Eh
Zero-point correction 0.173614 Eh
Thermal correction to Energy 0.190536 Eh
Thermal correction to Enthalpy 0.191480 Eh
Thermal correction to Gibbs Free Energy 0.128165 Eh
Sum of electronic and zero-point Energies -1887.668935 Eh
Sum of electronic and thermal Energies -1887.652014 Eh
Sum of electronic and thermal Enthalpies -1887.651069 Eh
Sum of electronic and thermal Free Energies -1887.714384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9794 0.0331 5.4257 7.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0642 -113.0170 -114.4588 -0.0973 -14.2232 -0.0096

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