GENERAL INFO

Title: 000042039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 4 N 1 O 3 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: -2941.74745348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0754 -1.2227 -4.4026 5.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1192 -154.1071 -148.9138 -7.1396 -10.5032 -1.8862

JOB |

Energies

Energy Value Units
SCF Done: -2941.74746687 Eh
Zero-point correction 0.179332 Eh
Thermal correction to Energy 0.201931 Eh
Thermal correction to Enthalpy 0.202875 Eh
Thermal correction to Gibbs Free Energy 0.123839 Eh
Sum of electronic and zero-point Energies -2941.568135 Eh
Sum of electronic and thermal Energies -2941.545536 Eh
Sum of electronic and thermal Enthalpies -2941.544592 Eh
Sum of electronic and thermal Free Energies -2941.623627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1335 -0.1951 4.5253 5.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8798 -152.0570 -150.7785 2.4411 12.8342 -2.5784

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