GENERAL INFO

Title: 000258437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrO3S
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: -1177.17736118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2018 1.9091 2.0237 3.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2592 -127.0329 -138.1326 -5.1295 -3.6212 -6.6752

JOB |

Energies

Energy Value Units
SCF Done: -1177.17733492 Eh
Zero-point correction 0.231128 Eh
Thermal correction to Energy 0.251387 Eh
Thermal correction to Enthalpy 0.252331 Eh
Thermal correction to Gibbs Free Energy 0.176182 Eh
Sum of electronic and zero-point Energies -1176.946207 Eh
Sum of electronic and thermal Energies -1176.925948 Eh
Sum of electronic and thermal Enthalpies -1176.925004 Eh
Sum of electronic and thermal Free Energies -1177.001153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1196 -2.2197 -1.7332 3.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4697 -129.4734 -136.0839 7.7390 3.2638 -8.2066

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