GENERAL INFO

Title: 000261173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl2N2OS
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: -1735.38831522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2136 5.6433 -2.4943 6.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9259 -114.6293 -89.1084 -5.5415 1.2776 -9.7913

JOB |

Energies

Energy Value Units
SCF Done: -1735.38821720 Eh
Zero-point correction 0.134120 Eh
Thermal correction to Energy 0.148392 Eh
Thermal correction to Enthalpy 0.149336 Eh
Thermal correction to Gibbs Free Energy 0.089194 Eh
Sum of electronic and zero-point Energies -1735.254098 Eh
Sum of electronic and thermal Energies -1735.239825 Eh
Sum of electronic and thermal Enthalpies -1735.238881 Eh
Sum of electronic and thermal Free Energies -1735.299023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9688 3.9769 4.4550 6.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2729 -101.1341 -86.0202 -20.6423 0.7294 -5.9039

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