GENERAL INFO

Title: 000231835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrN2O4S
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: -1283.10312511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8510 4.1331 5.6203 7.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5983 -138.7647 -138.3245 -19.1446 -0.0974 4.5649

JOB |

Energies

Energy Value Units
SCF Done: -1283.10313691 Eh
Zero-point correction 0.191543 Eh
Thermal correction to Energy 0.210142 Eh
Thermal correction to Enthalpy 0.211087 Eh
Thermal correction to Gibbs Free Energy 0.140856 Eh
Sum of electronic and zero-point Energies -1282.911593 Eh
Sum of electronic and thermal Energies -1282.892995 Eh
Sum of electronic and thermal Enthalpies -1282.892050 Eh
Sum of electronic and thermal Free Energies -1282.962281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0698 -6.2167 -3.0265 7.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5715 -137.5553 -138.8410 -8.8747 -22.0228 3.8794

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