GENERAL INFO

Title: 000065278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 1 O 4 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: -1193.58319657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1890 0.3449 -1.2785 2.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6711 -112.8499 -120.4097 -11.6312 13.2944 -3.1609

JOB |

Energies

Energy Value Units
SCF Done: -1193.58323357 Eh
Zero-point correction 0.237198 Eh
Thermal correction to Energy 0.257415 Eh
Thermal correction to Enthalpy 0.258360 Eh
Thermal correction to Gibbs Free Energy 0.183631 Eh
Sum of electronic and zero-point Energies -1193.346035 Eh
Sum of electronic and thermal Energies -1193.325818 Eh
Sum of electronic and thermal Enthalpies -1193.324874 Eh
Sum of electronic and thermal Free Energies -1193.399603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8894 -1.3440 -1.0821 2.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6834 -107.1948 -121.1222 -9.7080 -4.0983 -0.2929

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