GENERAL INFO

Title: 000219283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4Cl4N2S
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: -2844.34979860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5625 -0.1944 0.0005 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8607 -152.5839 -151.8420 -15.3692 -0.0102 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -2844.34974184 Eh
Zero-point correction 0.134442 Eh
Thermal correction to Energy 0.152326 Eh
Thermal correction to Enthalpy 0.153270 Eh
Thermal correction to Gibbs Free Energy 0.086483 Eh
Sum of electronic and zero-point Energies -2844.215300 Eh
Sum of electronic and thermal Energies -2844.197416 Eh
Sum of electronic and thermal Enthalpies -2844.196472 Eh
Sum of electronic and thermal Free Energies -2844.263259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5426 0.4688 -0.0005 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4782 -150.6813 -151.8413 15.1499 0.0104 -0.0019

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