GENERAL INFO

Title: 000259881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17BrN2O4S
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: -1440.11486292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1692 -1.6232 -3.1411 8.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0725 -185.8275 -154.1916 28.5462 6.6065 -18.0248

JOB |

Energies

Energy Value Units
SCF Done: -1440.11481170 Eh
Zero-point correction 0.303172 Eh
Thermal correction to Energy 0.326074 Eh
Thermal correction to Enthalpy 0.327018 Eh
Thermal correction to Gibbs Free Energy 0.246864 Eh
Sum of electronic and zero-point Energies -1439.811640 Eh
Sum of electronic and thermal Energies -1439.788738 Eh
Sum of electronic and thermal Enthalpies -1439.787793 Eh
Sum of electronic and thermal Free Energies -1439.867948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7615 -5.4257 4.0743 8.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9035 -205.5692 -151.0434 25.0914 5.2869 -4.7259

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