GENERAL INFO

Title: 000235539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNO4S
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: -1151.80964761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7712 6.4959 -1.0865 7.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6190 -105.4423 -122.5103 5.1348 1.8771 7.8063

JOB |

Energies

Energy Value Units
SCF Done: -1151.80963545 Eh
Zero-point correction 0.165094 Eh
Thermal correction to Energy 0.181893 Eh
Thermal correction to Enthalpy 0.182837 Eh
Thermal correction to Gibbs Free Energy 0.120182 Eh
Sum of electronic and zero-point Energies -1151.644542 Eh
Sum of electronic and thermal Energies -1151.627743 Eh
Sum of electronic and thermal Enthalpies -1151.626799 Eh
Sum of electronic and thermal Free Energies -1151.689453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4981 -6.5682 1.2956 7.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5949 -101.7383 -123.0665 -10.1505 -0.5330 7.2586

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