GENERAL INFO

Title: 000218746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19BrN2O4S2
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: -1687.12007242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2851 0.1222 -0.1706 3.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6350 -149.3520 -148.6503 19.1023 4.6699 3.2763

JOB |

Energies

Energy Value Units
SCF Done: -1687.12002206 Eh
Zero-point correction 0.302736 Eh
Thermal correction to Energy 0.327548 Eh
Thermal correction to Enthalpy 0.328492 Eh
Thermal correction to Gibbs Free Energy 0.241794 Eh
Sum of electronic and zero-point Energies -1686.817286 Eh
Sum of electronic and thermal Energies -1686.792474 Eh
Sum of electronic and thermal Enthalpies -1686.791530 Eh
Sum of electronic and thermal Free Energies -1686.878228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2820 -0.0547 0.2401 3.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3288 -145.7689 -151.1017 -17.8850 -3.6020 -2.7151

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