GENERAL INFO

Title: 000157724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 5 N 1 O 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: -3476.43845676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2802 -0.3431 -0.0389 1.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5063 -166.6283 -175.9255 -5.4175 -11.9556 -4.9541

JOB |

Energies

Energy Value Units
SCF Done: -3476.43845924 Eh
Zero-point correction 0.176313 Eh
Thermal correction to Energy 0.200506 Eh
Thermal correction to Enthalpy 0.201450 Eh
Thermal correction to Gibbs Free Energy 0.118268 Eh
Sum of electronic and zero-point Energies -3476.262146 Eh
Sum of electronic and thermal Energies -3476.237954 Eh
Sum of electronic and thermal Enthalpies -3476.237009 Eh
Sum of electronic and thermal Free Energies -3476.320191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2526 -0.4245 -0.0996 1.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0986 -167.0497 -177.1579 -5.2968 -11.5987 -5.7233

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