GENERAL INFO

Title: 000218759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129330
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: -1687.11006675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2678 3.9370 1.6836 5.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7585 -140.9637 -154.0112 -26.7694 -0.3097 4.6647

JOB |

Energies

Energy Value Units
SCF Done: -1687.11007252 Eh
Zero-point correction 0.302878 Eh
Thermal correction to Energy 0.327526 Eh
Thermal correction to Enthalpy 0.328470 Eh
Thermal correction to Gibbs Free Energy 0.241740 Eh
Sum of electronic and zero-point Energies -1686.807195 Eh
Sum of electronic and thermal Energies -1686.782546 Eh
Sum of electronic and thermal Enthalpies -1686.781602 Eh
Sum of electronic and thermal Free Energies -1686.868332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9888 -4.4812 -0.0137 5.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7564 -132.8910 -155.5802 21.9220 -10.6977 -1.6307

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