GENERAL INFO

Title: 000001396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Br 1 F 3 N 3 O 2 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: -1640.26080627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4107 2.0662 2.3521 3.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3438 -166.6525 -164.8621 -22.4017 13.2517 -0.2034

JOB |

Energies

Energy Value Units
SCF Done: -1640.26076021 Eh
Zero-point correction 0.242964 Eh
Thermal correction to Energy 0.267516 Eh
Thermal correction to Enthalpy 0.268460 Eh
Thermal correction to Gibbs Free Energy 0.183180 Eh
Sum of electronic and zero-point Energies -1640.017796 Eh
Sum of electronic and thermal Energies -1639.993244 Eh
Sum of electronic and thermal Enthalpies -1639.992300 Eh
Sum of electronic and thermal Free Energies -1640.077580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5894 -1.2906 2.4038 3.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7350 -209.9194 -163.9819 -0.2685 -7.7716 -8.1076

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