GENERAL INFO

Title: 000284656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Br2NO3S
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: -1360.58236392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6739 4.5750 -1.3174 5.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3672 -160.8015 -181.3084 1.5068 -21.0559 5.9304

JOB |

Energies

Energy Value Units
SCF Done: -1360.58203458 Eh
Zero-point correction 0.279160 Eh
Thermal correction to Energy 0.302299 Eh
Thermal correction to Enthalpy 0.303244 Eh
Thermal correction to Gibbs Free Energy 0.222987 Eh
Sum of electronic and zero-point Energies -1360.302875 Eh
Sum of electronic and thermal Energies -1360.279735 Eh
Sum of electronic and thermal Enthalpies -1360.278791 Eh
Sum of electronic and thermal Free Energies -1360.359048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1969 2.9771 -3.4327 5.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2147 -153.2896 -176.5930 -5.6245 -25.7338 0.8104

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