GENERAL INFO

Title: 000227069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl4NS
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: -2639.21035359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9830 0.9644 -0.9581 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7683 -129.0840 -119.4386 -5.1055 -3.1552 1.3660

JOB |

Energies

Energy Value Units
SCF Done: -2639.21041834 Eh
Zero-point correction 0.140775 Eh
Thermal correction to Energy 0.155388 Eh
Thermal correction to Enthalpy 0.156332 Eh
Thermal correction to Gibbs Free Energy 0.096284 Eh
Sum of electronic and zero-point Energies -2639.069643 Eh
Sum of electronic and thermal Energies -2639.055031 Eh
Sum of electronic and thermal Enthalpies -2639.054087 Eh
Sum of electronic and thermal Free Energies -2639.114134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9360 0.7872 -1.1893 2.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6051 -128.2452 -118.8281 -2.8711 0.6324 1.5341

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