GENERAL INFO

Title: 000220981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO4S
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: -1138.16762620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8657 -3.2079 4.4760 7.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8788 -113.6472 -126.3318 1.1252 5.1438 -1.2163

JOB |

Energies

Energy Value Units
SCF Done: -1138.16757475 Eh
Zero-point correction 0.219987 Eh
Thermal correction to Energy 0.238889 Eh
Thermal correction to Enthalpy 0.239833 Eh
Thermal correction to Gibbs Free Energy 0.167024 Eh
Sum of electronic and zero-point Energies -1137.947588 Eh
Sum of electronic and thermal Energies -1137.928686 Eh
Sum of electronic and thermal Enthalpies -1137.927741 Eh
Sum of electronic and thermal Free Energies -1138.000551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6192 1.4318 -5.5323 7.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1642 -113.0551 -124.8581 0.2003 -8.9002 -5.4479

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