GENERAL INFO

Title: 000032425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 7 N 3 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: -4202.80708354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2412 1.4708 1.6813 3.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9364 -188.1739 -174.6258 2.3749 8.7054 3.8338

JOB |

Energies

Energy Value Units
SCF Done: -4202.80701253 Eh
Zero-point correction 0.129337 Eh
Thermal correction to Energy 0.150938 Eh
Thermal correction to Enthalpy 0.151882 Eh
Thermal correction to Gibbs Free Energy 0.071583 Eh
Sum of electronic and zero-point Energies -4202.677676 Eh
Sum of electronic and thermal Energies -4202.656074 Eh
Sum of electronic and thermal Enthalpies -4202.655130 Eh
Sum of electronic and thermal Free Energies -4202.735429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1642 -1.0927 -2.0715 3.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5294 -188.7654 -172.8211 -1.2900 -10.0289 0.7454

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