GENERAL INFO

Title: 000293161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14BrNO3S
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: -1080.22569952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3365 2.2877 0.8246 2.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3424 -120.0742 -111.4317 -4.3608 -1.7178 -8.0966

JOB |

Energies

Energy Value Units
SCF Done: -1080.22566412 Eh
Zero-point correction 0.225294 Eh
Thermal correction to Energy 0.243470 Eh
Thermal correction to Enthalpy 0.244415 Eh
Thermal correction to Gibbs Free Energy 0.176790 Eh
Sum of electronic and zero-point Energies -1080.000371 Eh
Sum of electronic and thermal Energies -1079.982194 Eh
Sum of electronic and thermal Enthalpies -1079.981250 Eh
Sum of electronic and thermal Free Energies -1080.048874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4383 -1.8231 -1.5191 2.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3313 -115.4263 -117.1256 3.9232 4.0814 -9.5654

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