GENERAL INFO

Title: 000264577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl4N3O4S
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: -3201.10809440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1539 4.4622 5.2367 6.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7390 -177.3528 -183.0589 29.1340 0.9848 6.3902

JOB |

Energies

Energy Value Units
SCF Done: -3201.10811772 Eh
Zero-point correction 0.182772 Eh
Thermal correction to Energy 0.207582 Eh
Thermal correction to Enthalpy 0.208526 Eh
Thermal correction to Gibbs Free Energy 0.122336 Eh
Sum of electronic and zero-point Energies -3200.925346 Eh
Sum of electronic and thermal Energies -3200.900536 Eh
Sum of electronic and thermal Enthalpies -3200.899592 Eh
Sum of electronic and thermal Free Energies -3200.985781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3181 -4.6614 -5.0524 6.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1736 -179.5028 -184.0811 -30.6926 -1.9768 7.8694

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