GENERAL INFO

Title: 000217961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131007
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: -1365.23240252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2196 -1.9535 1.5462 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3718 -146.5139 -151.7634 8.9793 7.8490 6.8746

JOB |

Energies

Energy Value Units
SCF Done: -1365.23233184 Eh
Zero-point correction 0.303271 Eh
Thermal correction to Energy 0.325964 Eh
Thermal correction to Enthalpy 0.326908 Eh
Thermal correction to Gibbs Free Energy 0.242206 Eh
Sum of electronic and zero-point Energies -1364.929060 Eh
Sum of electronic and thermal Energies -1364.906368 Eh
Sum of electronic and thermal Enthalpies -1364.905423 Eh
Sum of electronic and thermal Free Energies -1364.990125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3440 1.8845 1.4453 3.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6121 -145.7038 -150.8797 6.4682 -8.7275 -7.5573

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