GENERAL INFO

Title: 000296951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15BrO3S
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: -1178.31785360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6730 -3.2362 -0.7334 3.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8609 -141.3368 -125.4440 4.2622 0.3747 -5.2385

JOB |

Energies

Energy Value Units
SCF Done: -1178.31780452 Eh
Zero-point correction 0.258310 Eh
Thermal correction to Energy 0.275403 Eh
Thermal correction to Enthalpy 0.276347 Eh
Thermal correction to Gibbs Free Energy 0.209590 Eh
Sum of electronic and zero-point Energies -1178.059494 Eh
Sum of electronic and thermal Energies -1178.042402 Eh
Sum of electronic and thermal Enthalpies -1178.041458 Eh
Sum of electronic and thermal Free Energies -1178.108214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1451 -3.3143 -0.6747 3.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9354 -142.7436 -125.2639 -3.2418 -1.2499 -5.0336

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