GENERAL INFO

Title: 000233024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Br2NO2S
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: -900.087236938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3411 -1.9328 -3.6353 4.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5981 -101.7612 -105.3512 4.4788 -11.5940 -2.8100

JOB |

Energies

Energy Value Units
SCF Done: -900.087152085 Eh
Zero-point correction 0.127972 Eh
Thermal correction to Energy 0.141896 Eh
Thermal correction to Enthalpy 0.142840 Eh
Thermal correction to Gibbs Free Energy 0.084958 Eh
Sum of electronic and zero-point Energies -899.959180 Eh
Sum of electronic and thermal Energies -899.945256 Eh
Sum of electronic and thermal Enthalpies -899.944312 Eh
Sum of electronic and thermal Free Energies -900.002194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0815 -1.9873 3.8459 4.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5402 -97.4021 -108.7758 -6.7164 -9.3019 7.1638

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