GENERAL INFO

Title: 000035277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 5 N 4 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: -3339.37549303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0413 3.1006 -0.9440 4.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1936 -167.8964 -159.1175 -10.4699 -4.0471 -5.7590

JOB |

Energies

Energy Value Units
SCF Done: -3339.37543706 Eh
Zero-point correction 0.166050 Eh
Thermal correction to Energy 0.186818 Eh
Thermal correction to Enthalpy 0.187762 Eh
Thermal correction to Gibbs Free Energy 0.110917 Eh
Sum of electronic and zero-point Energies -3339.209387 Eh
Sum of electronic and thermal Energies -3339.188619 Eh
Sum of electronic and thermal Enthalpies -3339.187675 Eh
Sum of electronic and thermal Free Energies -3339.264520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9645 -2.9870 -1.4301 4.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2962 -166.7538 -157.0758 -13.8780 2.8738 3.1613

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