GENERAL INFO

Title: 000217430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18BrNO3S2
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: -1556.70428317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2789 0.3189 0.1360 2.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0781 -131.1828 -140.6092 -11.3772 -5.4934 -6.4814

JOB |

Energies

Energy Value Units
SCF Done: -1556.70423693 Eh
Zero-point correction 0.282786 Eh
Thermal correction to Energy 0.306116 Eh
Thermal correction to Enthalpy 0.307060 Eh
Thermal correction to Gibbs Free Energy 0.221959 Eh
Sum of electronic and zero-point Energies -1556.421451 Eh
Sum of electronic and thermal Energies -1556.398121 Eh
Sum of electronic and thermal Enthalpies -1556.397177 Eh
Sum of electronic and thermal Free Energies -1556.482278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2651 -0.3359 0.2655 2.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8813 -128.1166 -142.6043 -8.1379 6.8186 3.0319

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