GENERAL INFO

Title: 000091715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 1 F 3 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: -1823.03330460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3990 -0.7075 -3.8595 5.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7859 -126.2808 -123.8269 1.6800 -7.4787 -1.7058

JOB |

Energies

Energy Value Units
SCF Done: -1823.03327252 Eh
Zero-point correction 0.167906 Eh
Thermal correction to Energy 0.186172 Eh
Thermal correction to Enthalpy 0.187116 Eh
Thermal correction to Gibbs Free Energy 0.116968 Eh
Sum of electronic and zero-point Energies -1822.865367 Eh
Sum of electronic and thermal Energies -1822.847100 Eh
Sum of electronic and thermal Enthalpies -1822.846156 Eh
Sum of electronic and thermal Free Energies -1822.916304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9227 -4.3169 0.8481 5.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7293 -129.4367 -122.7596 4.5454 -4.6919 -1.8906

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