GENERAL INFO

Title: 000281468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl2N2O2S3
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: -2909.74906708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 1.5208 -4.8034 5.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7570 -182.7268 -173.1320 0.0439 0.0543 -13.9970

JOB |

Energies

Energy Value Units
SCF Done: -2909.74916419 Eh
Zero-point correction 0.166755 Eh
Thermal correction to Energy 0.189281 Eh
Thermal correction to Enthalpy 0.190225 Eh
Thermal correction to Gibbs Free Energy 0.108512 Eh
Sum of electronic and zero-point Energies -2909.582409 Eh
Sum of electronic and thermal Energies -2909.559883 Eh
Sum of electronic and thermal Enthalpies -2909.558939 Eh
Sum of electronic and thermal Free Energies -2909.640652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 -2.4511 -4.4024 5.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7575 -175.5644 -179.7031 0.0369 -0.0181 15.7237

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