GENERAL INFO

Title: 000291801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17BrN2O3S
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: -1364.99846410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1941 1.9423 4.6001 5.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4636 -140.3796 -161.2150 26.8438 -23.4845 -3.9590

JOB |

Energies

Energy Value Units
SCF Done: -1364.99843798 Eh
Zero-point correction 0.296736 Eh
Thermal correction to Energy 0.320384 Eh
Thermal correction to Enthalpy 0.321328 Eh
Thermal correction to Gibbs Free Energy 0.238512 Eh
Sum of electronic and zero-point Energies -1364.701702 Eh
Sum of electronic and thermal Energies -1364.678054 Eh
Sum of electronic and thermal Enthalpies -1364.677110 Eh
Sum of electronic and thermal Free Energies -1364.759926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4285 0.8524 -4.7601 5.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8748 -150.1900 -160.8264 -33.2852 11.4839 7.6122

Report data Creative Commons License
This HTML file Creative Commons License