GENERAL INFO

Title: 000005560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 3 N 3 O 4 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: -2949.39589713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4021 -5.6748 2.6665 6.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2085 -170.0060 -159.5307 2.1675 17.4478 -2.3340

JOB |

Energies

Energy Value Units
SCF Done: -2949.39592962 Eh
Zero-point correction 0.166968 Eh
Thermal correction to Energy 0.188619 Eh
Thermal correction to Enthalpy 0.189563 Eh
Thermal correction to Gibbs Free Energy 0.114865 Eh
Sum of electronic and zero-point Energies -2949.228962 Eh
Sum of electronic and thermal Energies -2949.207310 Eh
Sum of electronic and thermal Enthalpies -2949.206366 Eh
Sum of electronic and thermal Free Energies -2949.281065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5587 -5.7612 -2.3122 6.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3716 -170.7130 -161.0052 1.6856 17.6149 3.4436

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