GENERAL INFO

Title: 000188721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Br 1 F 3 N 4 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: -1502.84363641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1420 3.1746 5.0431 6.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1189 -149.2022 -140.3834 19.6873 12.1022 12.9712

JOB |

Energies

Energy Value Units
SCF Done: -1502.84367250 Eh
Zero-point correction 0.182726 Eh
Thermal correction to Energy 0.205354 Eh
Thermal correction to Enthalpy 0.206298 Eh
Thermal correction to Gibbs Free Energy 0.127033 Eh
Sum of electronic and zero-point Energies -1502.660947 Eh
Sum of electronic and thermal Energies -1502.638319 Eh
Sum of electronic and thermal Enthalpies -1502.637375 Eh
Sum of electronic and thermal Free Energies -1502.716640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4753 1.2022 5.1555 6.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0015 -167.8499 -140.7649 14.6415 20.6435 3.2660

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