GENERAL INFO

Title: 000291996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrN3O4S
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: -1338.43004494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2779 2.4814 -1.8479 3.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4560 -156.8819 -142.0517 14.4121 2.7729 -9.6908

JOB |

Energies

Energy Value Units
SCF Done: -1338.43004696 Eh
Zero-point correction 0.204371 Eh
Thermal correction to Energy 0.224578 Eh
Thermal correction to Enthalpy 0.225522 Eh
Thermal correction to Gibbs Free Energy 0.150079 Eh
Sum of electronic and zero-point Energies -1338.225676 Eh
Sum of electronic and thermal Energies -1338.205469 Eh
Sum of electronic and thermal Enthalpies -1338.204525 Eh
Sum of electronic and thermal Free Energies -1338.279968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3279 -1.5324 2.6643 3.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5242 -164.6691 -133.6448 9.9204 -8.3365 -0.8369

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