GENERAL INFO

Title: 000032206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 N 2 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: -1696.09127321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7343 0.9110 0.0000 5.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4250 -87.2951 -93.5982 0.3892 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1696.09125220 Eh
Zero-point correction 0.097331 Eh
Thermal correction to Energy 0.108123 Eh
Thermal correction to Enthalpy 0.109068 Eh
Thermal correction to Gibbs Free Energy 0.060144 Eh
Sum of electronic and zero-point Energies -1695.993921 Eh
Sum of electronic and thermal Energies -1695.983129 Eh
Sum of electronic and thermal Enthalpies -1695.982185 Eh
Sum of electronic and thermal Free Energies -1696.031108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7842 -0.5087 0.0000 5.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3446 -87.3078 -93.5984 1.9292 0.0003 0.0002

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