GENERAL INFO

Title: 000280334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16BrN3O4S
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: -1418.26731741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5293 -0.1732 -0.4195 2.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0781 -148.6038 -144.5975 12.7706 5.4269 6.1992

JOB |

Energies

Energy Value Units
SCF Done: -1418.26734207 Eh
Zero-point correction 0.287798 Eh
Thermal correction to Energy 0.311429 Eh
Thermal correction to Enthalpy 0.312373 Eh
Thermal correction to Gibbs Free Energy 0.229527 Eh
Sum of electronic and zero-point Energies -1417.979544 Eh
Sum of electronic and thermal Energies -1417.955913 Eh
Sum of electronic and thermal Enthalpies -1417.954969 Eh
Sum of electronic and thermal Free Energies -1418.037815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5146 0.3739 0.3771 2.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8597 -147.6470 -143.6272 -11.7904 -6.6550 5.9666

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