GENERAL INFO

Title: 000211696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrNOS2
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: -1363.78028976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4615 1.4768 0.7082 2.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6233 -132.8768 -108.3231 7.3225 -0.2184 -6.5121

JOB |

Energies

Energy Value Units
SCF Done: -1363.78031253 Eh
Zero-point correction 0.183818 Eh
Thermal correction to Energy 0.200077 Eh
Thermal correction to Enthalpy 0.201021 Eh
Thermal correction to Gibbs Free Energy 0.136854 Eh
Sum of electronic and zero-point Energies -1363.596494 Eh
Sum of electronic and thermal Energies -1363.580235 Eh
Sum of electronic and thermal Enthalpies -1363.579291 Eh
Sum of electronic and thermal Free Energies -1363.643459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3390 -1.7611 0.4203 2.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9412 -132.2945 -106.7559 10.3884 0.6584 2.1302

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