GENERAL INFO

Title: 000296935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19BrO3S
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: -1218.80276357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6071 2.9282 -1.6225 3.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8187 -147.3642 -135.2450 4.4753 -1.2914 7.1433

JOB |

Energies

Energy Value Units
SCF Done: -1218.80266904 Eh
Zero-point correction 0.310280 Eh
Thermal correction to Energy 0.328395 Eh
Thermal correction to Enthalpy 0.329339 Eh
Thermal correction to Gibbs Free Energy 0.261120 Eh
Sum of electronic and zero-point Energies -1218.492389 Eh
Sum of electronic and thermal Energies -1218.474274 Eh
Sum of electronic and thermal Enthalpies -1218.473330 Eh
Sum of electronic and thermal Free Energies -1218.541549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1766 -3.3067 -0.7797 3.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7873 -151.6629 -132.3659 -1.9932 -1.3720 -3.0172

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