GENERAL INFO

Title: 000112242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 2 N 2 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: -1881.95944205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9626 -2.4828 0.1168 13.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2651 -98.9858 -107.3152 -0.4145 -0.0435 0.1245

JOB |

Energies

Energy Value Units
SCF Done: -1881.95950458 Eh
Zero-point correction 0.074566 Eh
Thermal correction to Energy 0.088595 Eh
Thermal correction to Enthalpy 0.089539 Eh
Thermal correction to Gibbs Free Energy 0.031691 Eh
Sum of electronic and zero-point Energies -1881.884938 Eh
Sum of electronic and thermal Energies -1881.870910 Eh
Sum of electronic and thermal Enthalpies -1881.869966 Eh
Sum of electronic and thermal Free Energies -1881.927813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3054 4.7690 -0.1826 13.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9054 -99.0510 -107.3167 1.8573 0.0727 -0.0958

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