GENERAL INFO

Title: 000257565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3NO3S2
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: -2803.14143204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6781 3.0288 3.9119 9.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2142 -140.9673 -149.0410 -16.8290 -7.2560 3.8198

JOB |

Energies

Energy Value Units
SCF Done: -2803.14141811 Eh
Zero-point correction 0.157996 Eh
Thermal correction to Energy 0.177856 Eh
Thermal correction to Enthalpy 0.178801 Eh
Thermal correction to Gibbs Free Energy 0.105263 Eh
Sum of electronic and zero-point Energies -2802.983422 Eh
Sum of electronic and thermal Energies -2802.963562 Eh
Sum of electronic and thermal Enthalpies -2802.962618 Eh
Sum of electronic and thermal Free Energies -2803.036155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3314 -4.5510 2.9960 9.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2623 -148.9836 -140.7990 10.9698 -19.3391 -5.0372

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