GENERAL INFO

Title: 000087918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 4 N 1 S 1
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: -2601.16680044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2703 -0.1671 -0.8044 4.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1459 -120.0242 -117.9393 0.5233 5.1992 -0.7968

JOB |

Energies

Energy Value Units
SCF Done: -2601.16686881 Eh
Zero-point correction 0.132036 Eh
Thermal correction to Energy 0.147824 Eh
Thermal correction to Enthalpy 0.148768 Eh
Thermal correction to Gibbs Free Energy 0.085375 Eh
Sum of electronic and zero-point Energies -2601.034833 Eh
Sum of electronic and thermal Energies -2601.019045 Eh
Sum of electronic and thermal Enthalpies -2601.018101 Eh
Sum of electronic and thermal Free Energies -2601.081494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2419 -0.3628 0.8872 4.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3502 -120.7038 -117.3113 -0.9278 -5.2688 -1.0197

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