GENERAL INFO

Title: 000218738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClN2O4S2
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: -2055.21541528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5110 -1.4982 0.0016 4.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0408 -137.3751 -142.6695 -11.4032 9.5372 2.4757

JOB |

Energies

Energy Value Units
SCF Done: -2055.21541415 Eh
Zero-point correction 0.247598 Eh
Thermal correction to Energy 0.270216 Eh
Thermal correction to Enthalpy 0.271160 Eh
Thermal correction to Gibbs Free Energy 0.189782 Eh
Sum of electronic and zero-point Energies -2054.967817 Eh
Sum of electronic and thermal Energies -2054.945198 Eh
Sum of electronic and thermal Enthalpies -2054.944254 Eh
Sum of electronic and thermal Free Energies -2055.025632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4514 -1.5949 0.4850 4.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6751 -138.3902 -139.7415 16.0742 4.3832 -2.9661

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