GENERAL INFO

Title: 000284292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17BrO4S
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: -1216.65087414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 -2.2511 -0.2093 2.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9877 -120.0196 -131.2595 13.2866 0.4135 -1.3849

JOB |

Energies

Energy Value Units
SCF Done: -1216.65078483 Eh
Zero-point correction 0.277755 Eh
Thermal correction to Energy 0.297933 Eh
Thermal correction to Enthalpy 0.298877 Eh
Thermal correction to Gibbs Free Energy 0.225324 Eh
Sum of electronic and zero-point Energies -1216.373030 Eh
Sum of electronic and thermal Energies -1216.352852 Eh
Sum of electronic and thermal Enthalpies -1216.351908 Eh
Sum of electronic and thermal Free Energies -1216.425461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2506 -2.2382 -0.4147 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5470 -128.7820 -130.2320 -20.8549 -5.2487 2.0193

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