GENERAL INFO

Title: 000247610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8Cl2N2O3S
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: -1923.72716909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8493 1.6000 -0.1980 6.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6500 -118.0074 -106.4828 7.6716 12.9257 1.1701

JOB |

Energies

Energy Value Units
SCF Done: -1923.72714947 Eh
Zero-point correction 0.148210 Eh
Thermal correction to Energy 0.164873 Eh
Thermal correction to Enthalpy 0.165817 Eh
Thermal correction to Gibbs Free Energy 0.100903 Eh
Sum of electronic and zero-point Energies -1923.578940 Eh
Sum of electronic and thermal Energies -1923.562277 Eh
Sum of electronic and thermal Enthalpies -1923.561332 Eh
Sum of electronic and thermal Free Energies -1923.626247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6727 2.0882 0.5231 6.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5408 -116.0277 -107.6184 -9.9492 11.2509 -1.4243

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