GENERAL INFO

Title: 000222167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Br2NO5S
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: -1391.95356388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3699 0.7233 1.5223 2.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3267 -153.8349 -161.3226 -24.2487 -8.5841 -6.2087

JOB |

Energies

Energy Value Units
SCF Done: -1391.95356125 Eh
Zero-point correction 0.182161 Eh
Thermal correction to Energy 0.203284 Eh
Thermal correction to Enthalpy 0.204228 Eh
Thermal correction to Gibbs Free Energy 0.129814 Eh
Sum of electronic and zero-point Energies -1391.771400 Eh
Sum of electronic and thermal Energies -1391.750277 Eh
Sum of electronic and thermal Enthalpies -1391.749333 Eh
Sum of electronic and thermal Free Energies -1391.823747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3737 0.5883 1.5738 2.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2582 -151.3941 -161.8590 -24.0487 -10.6869 -5.7810

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