GENERAL INFO

Title: 000245662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2N2O4S
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: -2115.35090773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2840 -2.2031 4.1222 4.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0990 -138.5668 -136.4918 1.3315 -16.2785 -13.0249

JOB |

Energies

Energy Value Units
SCF Done: -2115.35083886 Eh
Zero-point correction 0.216187 Eh
Thermal correction to Energy 0.236464 Eh
Thermal correction to Enthalpy 0.237408 Eh
Thermal correction to Gibbs Free Energy 0.163361 Eh
Sum of electronic and zero-point Energies -2115.134652 Eh
Sum of electronic and thermal Energies -2115.114375 Eh
Sum of electronic and thermal Enthalpies -2115.113431 Eh
Sum of electronic and thermal Free Energies -2115.187478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7033 -0.6605 -4.4892 4.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3157 -145.6607 -130.9630 2.1886 -17.0182 9.4828

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