GENERAL INFO

Title: 000178452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Br 1 N 4 O 1 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: -1210.09143305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1282 3.2363 -0.9629 3.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6258 -131.5469 -140.0539 -1.2906 0.5774 1.2841

JOB |

Energies

Energy Value Units
SCF Done: -1210.09144753 Eh
Zero-point correction 0.284401 Eh
Thermal correction to Energy 0.306089 Eh
Thermal correction to Enthalpy 0.307033 Eh
Thermal correction to Gibbs Free Energy 0.229629 Eh
Sum of electronic and zero-point Energies -1209.807046 Eh
Sum of electronic and thermal Energies -1209.785358 Eh
Sum of electronic and thermal Enthalpies -1209.784414 Eh
Sum of electronic and thermal Free Energies -1209.861819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0121 -3.2819 0.8027 3.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5680 -129.3304 -139.9262 2.8449 -1.1575 1.4701

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