GENERAL INFO

Title: 000026413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 N 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: -1696.04926139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9751 0.0005 1.5664 5.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4132 -89.5056 -95.2854 0.0012 -12.0880 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1696.04927696 Eh
Zero-point correction 0.095215 Eh
Thermal correction to Energy 0.107210 Eh
Thermal correction to Enthalpy 0.108154 Eh
Thermal correction to Gibbs Free Energy 0.055042 Eh
Sum of electronic and zero-point Energies -1695.954062 Eh
Sum of electronic and thermal Energies -1695.942067 Eh
Sum of electronic and thermal Enthalpies -1695.941123 Eh
Sum of electronic and thermal Free Energies -1695.994235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8430 0.0000 -1.9374 5.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5065 -89.5062 -97.3449 -0.0002 -12.4325 0.0000

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