GENERAL INFO

Title: 000206767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15BrO3S
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: -1064.19575478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4361 -2.4713 1.9047 3.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3686 -115.0695 -119.3018 -4.0176 1.6048 7.2100

JOB |

Energies

Energy Value Units
SCF Done: -1064.19567408 Eh
Zero-point correction 0.237704 Eh
Thermal correction to Energy 0.256190 Eh
Thermal correction to Enthalpy 0.257134 Eh
Thermal correction to Gibbs Free Energy 0.187265 Eh
Sum of electronic and zero-point Energies -1063.957970 Eh
Sum of electronic and thermal Energies -1063.939484 Eh
Sum of electronic and thermal Enthalpies -1063.938540 Eh
Sum of electronic and thermal Free Energies -1064.008409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9361 2.7008 -1.3235 3.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8104 -116.5672 -116.2761 9.0367 -3.5721 7.2227

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