GENERAL INFO

Title: 000294801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17Br2NO3S
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: -1399.83123523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7594 0.5295 3.0580 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8702 -183.6470 -164.6882 -21.9117 -6.9050 -10.0685

JOB |

Energies

Energy Value Units
SCF Done: -1399.83105744 Eh
Zero-point correction 0.306951 Eh
Thermal correction to Energy 0.331337 Eh
Thermal correction to Enthalpy 0.332281 Eh
Thermal correction to Gibbs Free Energy 0.249877 Eh
Sum of electronic and zero-point Energies -1399.524107 Eh
Sum of electronic and thermal Energies -1399.499720 Eh
Sum of electronic and thermal Enthalpies -1399.498776 Eh
Sum of electronic and thermal Free Energies -1399.581181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9416 0.7813 2.9512 3.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6155 -157.9718 -167.0329 -19.5758 19.3505 4.7740

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