GENERAL INFO

Title: 000051956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 3 N 1 O 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: -2137.15988643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8612 -2.9286 -0.3010 4.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8811 -94.3899 -95.6602 7.0671 0.6586 0.1599

JOB |

Energies

Energy Value Units
SCF Done: -2137.15986763 Eh
Zero-point correction 0.066527 Eh
Thermal correction to Energy 0.078404 Eh
Thermal correction to Enthalpy 0.079348 Eh
Thermal correction to Gibbs Free Energy 0.026528 Eh
Sum of electronic and zero-point Energies -2137.093341 Eh
Sum of electronic and thermal Energies -2137.081463 Eh
Sum of electronic and thermal Enthalpies -2137.080519 Eh
Sum of electronic and thermal Free Energies -2137.133340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4364 3.3042 0.0128 4.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1563 -97.3671 -95.6791 10.2302 0.0465 -0.0080

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