GENERAL INFO

Title: 000284337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrNO2S
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: -1156.12324797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4267 5.8445 0.0108 6.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9837 -135.8652 -132.2628 19.8863 -2.6772 -0.9388

JOB |

Energies

Energy Value Units
SCF Done: -1156.12324456 Eh
Zero-point correction 0.226897 Eh
Thermal correction to Energy 0.244017 Eh
Thermal correction to Enthalpy 0.244961 Eh
Thermal correction to Gibbs Free Energy 0.180020 Eh
Sum of electronic and zero-point Energies -1155.896348 Eh
Sum of electronic and thermal Energies -1155.879228 Eh
Sum of electronic and thermal Enthalpies -1155.878283 Eh
Sum of electronic and thermal Free Energies -1155.943225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9139 5.6150 0.1508 6.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8557 -131.2684 -132.1580 24.6832 -2.2499 -1.3883

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