GENERAL INFO

Title: 000071656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 4 N 3 O 4 S 2
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: -3408.76088918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3824 -5.4538 -2.8742 7.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2885 -174.7307 -170.4443 3.9237 17.2481 -4.9434

JOB |

Energies

Energy Value Units
SCF Done: -3408.76085292 Eh
Zero-point correction 0.156399 Eh
Thermal correction to Energy 0.179441 Eh
Thermal correction to Enthalpy 0.180385 Eh
Thermal correction to Gibbs Free Energy 0.102432 Eh
Sum of electronic and zero-point Energies -3408.604454 Eh
Sum of electronic and thermal Energies -3408.581412 Eh
Sum of electronic and thermal Enthalpies -3408.580468 Eh
Sum of electronic and thermal Free Energies -3408.658421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4641 -5.7753 2.0214 7.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5076 -177.0123 -169.8254 -9.1372 17.4228 4.4776

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