GENERAL INFO

Title: 000257549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO4S2
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: -2072.41351469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1970 1.1277 0.3902 2.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7064 -141.3884 -145.3324 -5.6274 4.4007 8.5971

JOB |

Energies

Energy Value Units
SCF Done: -2072.41350619 Eh
Zero-point correction 0.177087 Eh
Thermal correction to Energy 0.196316 Eh
Thermal correction to Enthalpy 0.197260 Eh
Thermal correction to Gibbs Free Energy 0.125862 Eh
Sum of electronic and zero-point Energies -2072.236419 Eh
Sum of electronic and thermal Energies -2072.217190 Eh
Sum of electronic and thermal Enthalpies -2072.216246 Eh
Sum of electronic and thermal Free Energies -2072.287644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3307 -0.7453 0.5129 2.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3133 -146.0836 -141.8087 -1.3689 -3.7612 -8.7628

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