GENERAL INFO

Title: 000116829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 F 2 N 3 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: -2059.50932476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4543 8.3691 0.9009 8.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6931 -149.0536 -159.2098 6.9715 -11.0183 -7.2345

JOB |

Energies

Energy Value Units
SCF Done: -2059.50933195 Eh
Zero-point correction 0.204110 Eh
Thermal correction to Energy 0.226961 Eh
Thermal correction to Enthalpy 0.227905 Eh
Thermal correction to Gibbs Free Energy 0.149965 Eh
Sum of electronic and zero-point Energies -2059.305222 Eh
Sum of electronic and thermal Energies -2059.282371 Eh
Sum of electronic and thermal Enthalpies -2059.281427 Eh
Sum of electronic and thermal Free Energies -2059.359367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0714 8.0807 1.4634 8.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3080 -149.4506 -160.1292 11.3755 -10.7774 -6.0529

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