GENERAL INFO

Title: 000269289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrO2S
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: -1102.03896753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2525 1.3159 -1.8153 2.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5098 -123.7425 -116.3718 4.0250 -0.9337 3.8156

JOB |

Energies

Energy Value Units
SCF Done: -1102.03897395 Eh
Zero-point correction 0.229864 Eh
Thermal correction to Energy 0.247887 Eh
Thermal correction to Enthalpy 0.248831 Eh
Thermal correction to Gibbs Free Energy 0.178989 Eh
Sum of electronic and zero-point Energies -1101.809110 Eh
Sum of electronic and thermal Energies -1101.791087 Eh
Sum of electronic and thermal Enthalpies -1101.790143 Eh
Sum of electronic and thermal Free Energies -1101.859985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0936 1.7888 -1.3722 2.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4890 -125.9711 -115.0551 7.2262 -0.1570 2.0851

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