GENERAL INFO

Title: 000241414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrN2O2S
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: -1094.96839013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5934 2.7048 1.7541 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8563 -118.0529 -111.9891 -8.6220 1.4247 -0.2847

JOB |

Energies

Energy Value Units
SCF Done: -1094.96834259 Eh
Zero-point correction 0.178784 Eh
Thermal correction to Energy 0.195335 Eh
Thermal correction to Enthalpy 0.196280 Eh
Thermal correction to Gibbs Free Energy 0.130623 Eh
Sum of electronic and zero-point Energies -1094.789558 Eh
Sum of electronic and thermal Energies -1094.773007 Eh
Sum of electronic and thermal Enthalpies -1094.772063 Eh
Sum of electronic and thermal Free Energies -1094.837719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8758 -3.1025 0.5934 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8462 -117.4464 -111.7231 -9.8509 -3.8220 -2.4625

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