GENERAL INFO

Title: 000244107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4Cl2N2S
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: -1619.94013213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5508 1.5178 0.7591 3.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3199 -81.4779 -78.5767 -3.5223 -4.5207 2.0199

JOB |

Energies

Energy Value Units
SCF Done: -1619.94014467 Eh
Zero-point correction 0.083309 Eh
Thermal correction to Energy 0.093535 Eh
Thermal correction to Enthalpy 0.094479 Eh
Thermal correction to Gibbs Free Energy 0.045843 Eh
Sum of electronic and zero-point Energies -1619.856836 Eh
Sum of electronic and thermal Energies -1619.846610 Eh
Sum of electronic and thermal Enthalpies -1619.845665 Eh
Sum of electronic and thermal Free Energies -1619.894302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5377 -1.1210 1.3097 3.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8518 -82.4042 -77.7435 -1.4453 5.2173 -0.2962

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