GENERAL INFO

Title: 000264098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25BrO2S
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: -1223.36089631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6767 -4.2191 0.5387 5.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7379 -137.1780 -147.2194 -2.5890 4.9897 2.9966

JOB |

Energies

Energy Value Units
SCF Done: -1223.36092581 Eh
Zero-point correction 0.378762 Eh
Thermal correction to Energy 0.402609 Eh
Thermal correction to Enthalpy 0.403553 Eh
Thermal correction to Gibbs Free Energy 0.328599 Eh
Sum of electronic and zero-point Energies -1222.982164 Eh
Sum of electronic and thermal Energies -1222.958317 Eh
Sum of electronic and thermal Enthalpies -1222.957373 Eh
Sum of electronic and thermal Free Energies -1223.032327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1875 5.1721 -0.2724 5.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0716 -152.6507 -147.2546 -14.0455 -5.2612 -3.3727

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