GENERAL INFO

Title: 000148000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Br 2 F 2 N 1 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: -1023.67703315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4090 -0.1426 0.8870 2.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0605 -100.7071 -103.2277 -3.2216 -8.8291 0.1615

JOB |

Energies

Energy Value Units
SCF Done: -1023.67694952 Eh
Zero-point correction 0.124795 Eh
Thermal correction to Energy 0.140578 Eh
Thermal correction to Enthalpy 0.141522 Eh
Thermal correction to Gibbs Free Energy 0.077055 Eh
Sum of electronic and zero-point Energies -1023.552154 Eh
Sum of electronic and thermal Energies -1023.536371 Eh
Sum of electronic and thermal Enthalpies -1023.535427 Eh
Sum of electronic and thermal Free Energies -1023.599895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3413 -0.4098 -0.9802 2.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1087 -100.8180 -101.7336 -1.0215 -10.8560 -0.7515

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