GENERAL INFO

Title: 000243951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18BrN5O4S
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: -1643.07193765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2029 2.0100 -5.4542 5.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9007 -178.2020 -178.7129 11.6076 0.6431 2.7910

JOB |

Energies

Energy Value Units
SCF Done: -1643.07190873 Eh
Zero-point correction 0.341161 Eh
Thermal correction to Energy 0.367317 Eh
Thermal correction to Enthalpy 0.368261 Eh
Thermal correction to Gibbs Free Energy 0.279610 Eh
Sum of electronic and zero-point Energies -1642.730748 Eh
Sum of electronic and thermal Energies -1642.704592 Eh
Sum of electronic and thermal Enthalpies -1642.703648 Eh
Sum of electronic and thermal Free Energies -1642.792298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2123 5.7651 0.7448 5.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8920 -177.6039 -178.2474 7.3794 12.5978 -2.6084

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