GENERAL INFO

Title: 000284660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18BrNO3S
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: -1425.08517484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1139 8.0602 -1.8814 8.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0680 -170.0917 -147.6560 -24.3340 1.0556 2.6076

JOB |

Energies

Energy Value Units
SCF Done: -1425.08506743 Eh
Zero-point correction 0.319440 Eh
Thermal correction to Energy 0.345540 Eh
Thermal correction to Enthalpy 0.346484 Eh
Thermal correction to Gibbs Free Energy 0.256087 Eh
Sum of electronic and zero-point Energies -1424.765628 Eh
Sum of electronic and thermal Energies -1424.739527 Eh
Sum of electronic and thermal Enthalpies -1424.738583 Eh
Sum of electronic and thermal Free Energies -1424.828981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9242 3.7034 4.9166 8.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7598 -147.9567 -152.8067 -3.6700 17.6734 1.7092

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