GENERAL INFO

Title: 000283154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Br2NS
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: -1017.56178572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3852 1.4167 1.7942 2.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0374 -143.9487 -121.5130 5.0088 4.2234 -0.1391

JOB |

Energies

Energy Value Units
SCF Done: -1017.56183595 Eh
Zero-point correction 0.186257 Eh
Thermal correction to Energy 0.203179 Eh
Thermal correction to Enthalpy 0.204123 Eh
Thermal correction to Gibbs Free Energy 0.135087 Eh
Sum of electronic and zero-point Energies -1017.375579 Eh
Sum of electronic and thermal Energies -1017.358657 Eh
Sum of electronic and thermal Enthalpies -1017.357713 Eh
Sum of electronic and thermal Free Energies -1017.426749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2028 -1.4316 1.8122 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9321 -145.7397 -121.2748 5.0336 -5.4672 1.1771

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