GENERAL INFO

Title: 000266849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16BrNO2S
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: -1272.65609495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5403 7.7427 -1.1136 8.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6805 -146.9639 -158.7426 -15.2217 12.1374 3.0656

JOB |

Energies

Energy Value Units
SCF Done: -1272.65603301 Eh
Zero-point correction 0.283453 Eh
Thermal correction to Energy 0.305377 Eh
Thermal correction to Enthalpy 0.306322 Eh
Thermal correction to Gibbs Free Energy 0.228655 Eh
Sum of electronic and zero-point Energies -1272.372580 Eh
Sum of electronic and thermal Energies -1272.350656 Eh
Sum of electronic and thermal Enthalpies -1272.349711 Eh
Sum of electronic and thermal Free Energies -1272.427378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2097 6.7564 -4.2162 8.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6624 -139.6238 -163.7809 -7.1375 12.7783 -1.7694

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