GENERAL INFO

Title: 000276642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2N2OS2
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: -2284.53927930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8610 0.6628 0.8128 3.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8556 -127.2670 -132.4283 -2.6664 -4.0738 -2.1202

JOB |

Energies

Energy Value Units
SCF Done: -2284.53925270 Eh
Zero-point correction 0.140510 Eh
Thermal correction to Energy 0.156573 Eh
Thermal correction to Enthalpy 0.157518 Eh
Thermal correction to Gibbs Free Energy 0.093280 Eh
Sum of electronic and zero-point Energies -2284.398743 Eh
Sum of electronic and thermal Energies -2284.382679 Eh
Sum of electronic and thermal Enthalpies -2284.381735 Eh
Sum of electronic and thermal Free Energies -2284.445973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7994 -1.1873 0.1956 3.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5686 -131.3160 -126.9771 -6.5815 1.1250 1.2845

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