GENERAL INFO

Title: 000166225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 16 Cl 1 F 2 N 5 O 8 S 2
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: -3290.73015784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4990 7.6552 -3.1064 9.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2717 -276.4427 -261.0060 -5.4289 -2.5970 12.4841

JOB |

Energies

Energy Value Units
SCF Done: -3290.73004393 Eh
Zero-point correction 0.382197 Eh
Thermal correction to Energy 0.421988 Eh
Thermal correction to Enthalpy 0.422932 Eh
Thermal correction to Gibbs Free Energy 0.305472 Eh
Sum of electronic and zero-point Energies -3290.347847 Eh
Sum of electronic and thermal Energies -3290.308056 Eh
Sum of electronic and thermal Enthalpies -3290.307112 Eh
Sum of electronic and thermal Free Energies -3290.424572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0015 8.3890 -1.7583 9.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.0433 -277.2038 -257.6771 -5.2777 -1.2644 10.1184

Report data Creative Commons License
This HTML file Creative Commons License