GENERAL INFO

Title: 000237162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl4NOS
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: -2752.45015714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2709 0.5211 -1.4570 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7552 -139.9955 -128.1188 -6.4103 -1.7505 -4.2289

JOB |

Energies

Energy Value Units
SCF Done: -2752.45024547 Eh
Zero-point correction 0.149469 Eh
Thermal correction to Energy 0.166099 Eh
Thermal correction to Enthalpy 0.167043 Eh
Thermal correction to Gibbs Free Energy 0.102954 Eh
Sum of electronic and zero-point Energies -2752.300776 Eh
Sum of electronic and thermal Energies -2752.284147 Eh
Sum of electronic and thermal Enthalpies -2752.283202 Eh
Sum of electronic and thermal Free Energies -2752.347291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2607 -0.0695 -1.5547 2.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3084 -140.5368 -126.6564 -7.1220 -0.3834 0.2996

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