GENERAL INFO

Title: 000170531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 N 2 O 5 S 2
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: -2511.09448737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8905 -3.4631 -3.6255 7.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6346 -157.5992 -143.2513 -22.7950 -11.8670 -4.0162

JOB |

Energies

Energy Value Units
SCF Done: -2511.09450079 Eh
Zero-point correction 0.184732 Eh
Thermal correction to Energy 0.206937 Eh
Thermal correction to Enthalpy 0.207881 Eh
Thermal correction to Gibbs Free Energy 0.130219 Eh
Sum of electronic and zero-point Energies -2510.909768 Eh
Sum of electronic and thermal Energies -2510.887564 Eh
Sum of electronic and thermal Enthalpies -2510.886620 Eh
Sum of electronic and thermal Free Energies -2510.964282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1081 1.0775 -4.6232 7.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7180 -151.8472 -151.4261 -12.9122 20.2907 9.3513

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