GENERAL INFO

Title: 000259481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17BrN2O2S
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: -1289.87733067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6887 3.4464 1.1152 3.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7463 -158.9349 -137.7064 -4.5087 -4.2835 -8.3766

JOB |

Energies

Energy Value Units
SCF Done: -1289.87728210 Eh
Zero-point correction 0.298508 Eh
Thermal correction to Energy 0.319323 Eh
Thermal correction to Enthalpy 0.320267 Eh
Thermal correction to Gibbs Free Energy 0.244401 Eh
Sum of electronic and zero-point Energies -1289.578774 Eh
Sum of electronic and thermal Energies -1289.557959 Eh
Sum of electronic and thermal Enthalpies -1289.557015 Eh
Sum of electronic and thermal Free Energies -1289.632881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0710 -1.6741 -3.1058 3.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6395 -143.3892 -154.7251 -2.7139 2.0579 -12.5927

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