GENERAL INFO

Title: 000260829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrNO3S
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: -1118.27960704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7022 -4.4888 -0.1964 4.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7500 -126.6429 -115.0026 2.4146 0.0286 -0.6768

JOB |

Energies

Energy Value Units
SCF Done: -1118.27960634 Eh
Zero-point correction 0.230389 Eh
Thermal correction to Energy 0.249752 Eh
Thermal correction to Enthalpy 0.250696 Eh
Thermal correction to Gibbs Free Energy 0.179897 Eh
Sum of electronic and zero-point Energies -1118.049218 Eh
Sum of electronic and thermal Energies -1118.029855 Eh
Sum of electronic and thermal Enthalpies -1118.028910 Eh
Sum of electronic and thermal Free Energies -1118.099709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9207 4.7131 -0.1783 4.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6100 -126.1959 -114.9793 8.8868 -0.3355 0.3937

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