GENERAL INFO

Title: 000280408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15BrN2O2S
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: -1250.60404236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7233 -0.5387 -1.4139 4.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1350 -131.5067 -138.1510 -15.3838 0.1437 -3.0302

JOB |

Energies

Energy Value Units
SCF Done: -1250.60403128 Eh
Zero-point correction 0.265753 Eh
Thermal correction to Energy 0.287223 Eh
Thermal correction to Enthalpy 0.288167 Eh
Thermal correction to Gibbs Free Energy 0.209300 Eh
Sum of electronic and zero-point Energies -1250.338278 Eh
Sum of electronic and thermal Energies -1250.316808 Eh
Sum of electronic and thermal Enthalpies -1250.315864 Eh
Sum of electronic and thermal Free Energies -1250.394731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3699 -3.3606 -1.3961 4.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0646 -157.3206 -139.0792 -10.4316 -0.4609 -3.0190

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