GENERAL INFO

Title: 000283148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16BrNO3S
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: -1500.03987936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4683 3.6034 -0.8857 5.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2234 -181.4153 -177.8599 11.1833 17.2198 1.8339

JOB |

Energies

Energy Value Units
SCF Done: -1500.03989029 Eh
Zero-point correction 0.312092 Eh
Thermal correction to Energy 0.336962 Eh
Thermal correction to Enthalpy 0.337906 Eh
Thermal correction to Gibbs Free Energy 0.253571 Eh
Sum of electronic and zero-point Energies -1499.727799 Eh
Sum of electronic and thermal Energies -1499.702929 Eh
Sum of electronic and thermal Enthalpies -1499.701984 Eh
Sum of electronic and thermal Free Energies -1499.786319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5102 4.5836 -0.6369 5.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6145 -178.8115 -177.9421 17.9866 16.5834 5.4894

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