GENERAL INFO

Title: 000086268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 F 3 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: -2525.81585854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2687 -1.8411 -3.6234 6.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6470 -183.7212 -165.5032 -9.1607 12.0277 5.1190

JOB |

Energies

Energy Value Units
SCF Done: -2525.81582646 Eh
Zero-point correction 0.185737 Eh
Thermal correction to Energy 0.209446 Eh
Thermal correction to Enthalpy 0.210391 Eh
Thermal correction to Gibbs Free Energy 0.127675 Eh
Sum of electronic and zero-point Energies -2525.630090 Eh
Sum of electronic and thermal Energies -2525.606380 Eh
Sum of electronic and thermal Enthalpies -2525.605436 Eh
Sum of electronic and thermal Free Energies -2525.688152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6933 -4.5134 -3.2050 6.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2129 -186.7431 -168.5960 -9.7818 8.3156 12.4818

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