GENERAL INFO

Title: 000137915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 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: -1640.79205356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4703 -1.1393 -0.1877 2.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5604 -80.9876 -85.5836 3.5602 0.5407 0.7593

JOB |

Energies

Energy Value Units
SCF Done: -1640.79205583 Eh
Zero-point correction 0.080138 Eh
Thermal correction to Energy 0.090385 Eh
Thermal correction to Enthalpy 0.091329 Eh
Thermal correction to Gibbs Free Energy 0.041437 Eh
Sum of electronic and zero-point Energies -1640.711918 Eh
Sum of electronic and thermal Energies -1640.701671 Eh
Sum of electronic and thermal Enthalpies -1640.700726 Eh
Sum of electronic and thermal Free Energies -1640.750619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4513 1.1945 0.0013 2.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7614 -80.5793 -85.7054 -3.8241 -0.0128 0.0170

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