GENERAL INFO

Title: 000269615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br2NO3S
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: -1089.42717657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7526 4.3139 -1.9377 6.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5374 -108.3319 -132.5412 -9.0975 7.0310 -2.5847

JOB |

Energies

Energy Value Units
SCF Done: -1089.42714507 Eh
Zero-point correction 0.149385 Eh
Thermal correction to Energy 0.166671 Eh
Thermal correction to Enthalpy 0.167615 Eh
Thermal correction to Gibbs Free Energy 0.101398 Eh
Sum of electronic and zero-point Energies -1089.277760 Eh
Sum of electronic and thermal Energies -1089.260475 Eh
Sum of electronic and thermal Enthalpies -1089.259530 Eh
Sum of electronic and thermal Free Energies -1089.325747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2365 4.6738 -2.0324 6.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4889 -102.0834 -132.8647 -8.7236 6.9110 -3.3547

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