GENERAL INFO

Title: 000291250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10BrNO4S
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: -1039.02127603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3371 1.4349 2.7843 4.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1550 -103.2922 -94.1868 -0.1095 8.0746 -1.9650

JOB |

Energies

Energy Value Units
SCF Done: -1039.02124700 Eh
Zero-point correction 0.168471 Eh
Thermal correction to Energy 0.185726 Eh
Thermal correction to Enthalpy 0.186670 Eh
Thermal correction to Gibbs Free Energy 0.119839 Eh
Sum of electronic and zero-point Energies -1038.852776 Eh
Sum of electronic and thermal Energies -1038.835521 Eh
Sum of electronic and thermal Enthalpies -1038.834577 Eh
Sum of electronic and thermal Free Energies -1038.901408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8120 -0.2514 2.5206 4.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3617 -102.0396 -92.6586 2.1905 5.7769 2.3650

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