GENERAL INFO

Title: 000242937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Br2N2O4S2
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: -1850.76698243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0001 3.5924 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3447 -202.0295 -185.8494 16.4625 -0.0057 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1850.76695329 Eh
Zero-point correction 0.294166 Eh
Thermal correction to Energy 0.320730 Eh
Thermal correction to Enthalpy 0.321675 Eh
Thermal correction to Gibbs Free Energy 0.231581 Eh
Sum of electronic and zero-point Energies -1850.472787 Eh
Sum of electronic and thermal Energies -1850.446223 Eh
Sum of electronic and thermal Enthalpies -1850.445279 Eh
Sum of electronic and thermal Free Energies -1850.535373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -3.5922 0.0018 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6844 -189.2491 -203.6924 0.0162 15.1265 -0.0114

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