GENERAL INFO

Title: 000044117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Br 3 N 1 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: -917.562734893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1412 -1.6761 -1.5617 5.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1196 -123.9244 -128.8687 4.9699 1.2658 -4.5988

JOB |

Energies

Energy Value Units
SCF Done: -917.562752080 Eh
Zero-point correction 0.194901 Eh
Thermal correction to Energy 0.212995 Eh
Thermal correction to Enthalpy 0.213939 Eh
Thermal correction to Gibbs Free Energy 0.143932 Eh
Sum of electronic and zero-point Energies -917.367851 Eh
Sum of electronic and thermal Energies -917.349757 Eh
Sum of electronic and thermal Enthalpies -917.348813 Eh
Sum of electronic and thermal Free Energies -917.418820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0342 1.0092 -2.3056 5.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6392 -122.9637 -130.6529 5.1454 -5.9316 3.3147

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