GENERAL INFO

Title: 000193667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 1 F 3 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: -2043.30731211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6178 2.7435 0.7181 3.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6205 -163.1277 -145.2072 -2.1014 0.2085 -3.8269

JOB |

Energies

Energy Value Units
SCF Done: -2043.30734598 Eh
Zero-point correction 0.157292 Eh
Thermal correction to Energy 0.177737 Eh
Thermal correction to Enthalpy 0.178681 Eh
Thermal correction to Gibbs Free Energy 0.105002 Eh
Sum of electronic and zero-point Energies -2043.150054 Eh
Sum of electronic and thermal Energies -2043.129609 Eh
Sum of electronic and thermal Enthalpies -2043.128665 Eh
Sum of electronic and thermal Free Energies -2043.202344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6211 2.8337 0.0242 3.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1089 -162.7487 -144.4411 -1.9381 -0.0955 0.5617

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