GENERAL INFO

Title: 000086369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 F 2 N 4 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: -2386.04907669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1224 4.7438 3.6631 6.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7540 -170.5225 -151.9668 12.7116 5.7739 -2.9723

JOB |

Energies

Energy Value Units
SCF Done: -2386.04914320 Eh
Zero-point correction 0.209942 Eh
Thermal correction to Energy 0.234016 Eh
Thermal correction to Enthalpy 0.234960 Eh
Thermal correction to Gibbs Free Energy 0.152852 Eh
Sum of electronic and zero-point Energies -2385.839201 Eh
Sum of electronic and thermal Energies -2385.815127 Eh
Sum of electronic and thermal Enthalpies -2385.814183 Eh
Sum of electronic and thermal Free Energies -2385.896291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0191 4.1740 4.3264 6.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9012 -170.1699 -152.2919 10.5215 6.3510 -5.5066

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