GENERAL INFO

Title: 000180850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 2 F 5 N 2 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: -2840.78923261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2446 -4.2652 -0.2995 10.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8280 -198.3715 -203.8329 35.6073 24.6523 -2.7334

JOB |

Energies

Energy Value Units
SCF Done: -2840.78927478 Eh
Zero-point correction 0.231685 Eh
Thermal correction to Energy 0.261152 Eh
Thermal correction to Enthalpy 0.262096 Eh
Thermal correction to Gibbs Free Energy 0.165172 Eh
Sum of electronic and zero-point Energies -2840.557590 Eh
Sum of electronic and thermal Energies -2840.528123 Eh
Sum of electronic and thermal Enthalpies -2840.527179 Eh
Sum of electronic and thermal Free Energies -2840.624102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3350 3.8213 -1.4163 10.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5784 -203.8612 -201.7524 -43.2667 -9.3008 -4.1585

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