GENERAL INFO

Title: 000284655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16BrNO3S
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: -1347.80938858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7369 -2.8835 0.8397 3.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1513 -156.2567 -157.5749 -8.8365 15.8035 21.8525

JOB |

Energies

Energy Value Units
SCF Done: -1347.80931527 Eh
Zero-point correction 0.289703 Eh
Thermal correction to Energy 0.312076 Eh
Thermal correction to Enthalpy 0.313020 Eh
Thermal correction to Gibbs Free Energy 0.234834 Eh
Sum of electronic and zero-point Energies -1347.519612 Eh
Sum of electronic and thermal Energies -1347.497239 Eh
Sum of electronic and thermal Enthalpies -1347.496295 Eh
Sum of electronic and thermal Free Energies -1347.574481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7613 0.5248 2.9510 3.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2834 -129.5909 -148.9229 3.9493 19.9093 -2.1329

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