GENERAL INFO

Title: 000270852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrN3O4S
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: -1340.99266247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6663 0.5882 0.2407 5.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7921 -147.8334 -138.7640 0.9668 0.1951 -9.7549

JOB |

Energies

Energy Value Units
SCF Done: -1340.99271470 Eh
Zero-point correction 0.256349 Eh
Thermal correction to Energy 0.277197 Eh
Thermal correction to Enthalpy 0.278141 Eh
Thermal correction to Gibbs Free Energy 0.204632 Eh
Sum of electronic and zero-point Energies -1340.736366 Eh
Sum of electronic and thermal Energies -1340.715518 Eh
Sum of electronic and thermal Enthalpies -1340.714573 Eh
Sum of electronic and thermal Free Energies -1340.788082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6888 0.3653 -0.1376 5.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1732 -152.1443 -133.5465 -5.4234 -0.0505 4.3764

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