GENERAL INFO

Title: 000180816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 F 4 N 1 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: -1173.09890674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4656 -3.7098 0.5773 5.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5106 -95.9583 -107.7239 0.6940 9.0904 -0.6949

JOB |

Energies

Energy Value Units
SCF Done: -1173.09899984 Eh
Zero-point correction 0.128828 Eh
Thermal correction to Energy 0.144143 Eh
Thermal correction to Enthalpy 0.145087 Eh
Thermal correction to Gibbs Free Energy 0.083296 Eh
Sum of electronic and zero-point Energies -1172.970172 Eh
Sum of electronic and thermal Energies -1172.954857 Eh
Sum of electronic and thermal Enthalpies -1172.953913 Eh
Sum of electronic and thermal Free Energies -1173.015703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6606 4.5348 0.2781 5.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0556 -92.4511 -108.3623 0.4086 -8.3651 -2.4679

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