GENERAL INFO

Title: 000042036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 4 N 1 O 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: -3058.09624097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2521 1.2806 2.5145 5.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5974 -192.2043 -173.4702 -6.6846 0.3345 -6.4924

JOB |

Energies

Energy Value Units
SCF Done: -3058.09618670 Eh
Zero-point correction 0.228190 Eh
Thermal correction to Energy 0.251749 Eh
Thermal correction to Enthalpy 0.252693 Eh
Thermal correction to Gibbs Free Energy 0.171820 Eh
Sum of electronic and zero-point Energies -3057.867997 Eh
Sum of electronic and thermal Energies -3057.844438 Eh
Sum of electronic and thermal Enthalpies -3057.843493 Eh
Sum of electronic and thermal Free Energies -3057.924367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1802 0.7272 2.8604 5.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0963 -189.9089 -175.6081 -7.5811 -1.4484 -8.4816

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