GENERAL INFO

Title: 000184888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 N 3 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: -1192.85004912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2236 0.0916 -3.2156 5.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6659 -115.7362 -133.6901 -3.8251 -5.5412 7.6305

JOB |

Energies

Energy Value Units
SCF Done: -1192.85005495 Eh
Zero-point correction 0.281910 Eh
Thermal correction to Energy 0.299546 Eh
Thermal correction to Enthalpy 0.300490 Eh
Thermal correction to Gibbs Free Energy 0.235715 Eh
Sum of electronic and zero-point Energies -1192.568145 Eh
Sum of electronic and thermal Energies -1192.550509 Eh
Sum of electronic and thermal Enthalpies -1192.549565 Eh
Sum of electronic and thermal Free Energies -1192.614340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2864 -0.0043 3.1327 5.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7768 -117.1104 -131.3913 -1.4864 -7.6990 -8.9447

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