GENERAL INFO

Title: 000218744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18Br2N2O4S2
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: -1699.89499232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3441 1.6310 -0.7888 4.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4271 -162.1661 -161.8299 -0.6991 -8.2900 -1.4569

JOB |

Energies

Energy Value Units
SCF Done: -1699.89498870 Eh
Zero-point correction 0.292493 Eh
Thermal correction to Energy 0.319712 Eh
Thermal correction to Enthalpy 0.320656 Eh
Thermal correction to Gibbs Free Energy 0.225187 Eh
Sum of electronic and zero-point Energies -1699.602495 Eh
Sum of electronic and thermal Energies -1699.575276 Eh
Sum of electronic and thermal Enthalpies -1699.574332 Eh
Sum of electronic and thermal Free Energies -1699.669801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3033 -1.8953 0.2173 4.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9898 -160.2717 -162.2985 -3.1491 7.4294 -0.9942

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