GENERAL INFO

Title: 000199071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Br 1 N 1 O 3 S 1
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: -962.464912675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8989 -4.4091 -2.0982 6.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9928 -84.3564 -94.5811 13.8438 10.4237 4.9549

JOB |

Energies

Energy Value Units
SCF Done: -962.464912108 Eh
Zero-point correction 0.138091 Eh
Thermal correction to Energy 0.153039 Eh
Thermal correction to Enthalpy 0.153983 Eh
Thermal correction to Gibbs Free Energy 0.091059 Eh
Sum of electronic and zero-point Energies -962.326821 Eh
Sum of electronic and thermal Energies -962.311873 Eh
Sum of electronic and thermal Enthalpies -962.310929 Eh
Sum of electronic and thermal Free Energies -962.373853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2383 -2.1116 -2.6728 6.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0475 -93.3623 -95.4810 8.7115 7.9405 3.6209

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