GENERAL INFO

Title: 000091300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59158
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: -1696.09101867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7353 -0.5491 -0.0002 4.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8605 -86.9518 -93.6002 -8.5158 0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1696.09101902 Eh
Zero-point correction 0.097391 Eh
Thermal correction to Energy 0.108208 Eh
Thermal correction to Enthalpy 0.109152 Eh
Thermal correction to Gibbs Free Energy 0.060239 Eh
Sum of electronic and zero-point Energies -1695.993628 Eh
Sum of electronic and thermal Energies -1695.982811 Eh
Sum of electronic and thermal Enthalpies -1695.981867 Eh
Sum of electronic and thermal Free Energies -1696.030780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7422 0.4858 0.0002 4.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0042 -86.3713 -93.6001 6.8461 -0.0007 -0.0002

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