GENERAL INFO

Title: 000060921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Br 1 F 3 N 4 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: -2194.29647266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2249 0.2302 4.4574 7.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2619 -220.8838 -235.0770 4.0087 -44.0042 6.6790

JOB |

Energies

Energy Value Units
SCF Done: -2194.29649018 Eh
Zero-point correction 0.429544 Eh
Thermal correction to Energy 0.466252 Eh
Thermal correction to Enthalpy 0.467197 Eh
Thermal correction to Gibbs Free Energy 0.353816 Eh
Sum of electronic and zero-point Energies -2193.866947 Eh
Sum of electronic and thermal Energies -2193.830238 Eh
Sum of electronic and thermal Enthalpies -2193.829294 Eh
Sum of electronic and thermal Free Energies -2193.942674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2920 3.6976 2.3258 7.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3772 -220.7860 -231.4605 -30.5894 -27.1155 -7.6965

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