GENERAL INFO

Title: 000135839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Br 1 N 5 O 3 S 1
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: -1570.10616110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6075 4.6869 1.6823 7.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2415 -174.3240 -174.9244 8.9654 21.1062 -15.0756

JOB |

Energies

Energy Value Units
SCF Done: -1570.10616569 Eh
Zero-point correction 0.375454 Eh
Thermal correction to Energy 0.404624 Eh
Thermal correction to Enthalpy 0.405568 Eh
Thermal correction to Gibbs Free Energy 0.308184 Eh
Sum of electronic and zero-point Energies -1569.730712 Eh
Sum of electronic and thermal Energies -1569.701542 Eh
Sum of electronic and thermal Enthalpies -1569.700598 Eh
Sum of electronic and thermal Free Energies -1569.797982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7382 3.9241 -2.8148 7.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2212 -164.1639 -183.3927 -7.8811 23.3314 12.9627

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