GENERAL INFO

Title: 000296760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrOS
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: -872.412084351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1205 -2.8030 -0.2710 5.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1416 -92.1653 -96.0100 1.0494 -2.0627 2.1188

JOB |

Energies

Energy Value Units
SCF Done: -872.412085152 Eh
Zero-point correction 0.161948 Eh
Thermal correction to Energy 0.174165 Eh
Thermal correction to Enthalpy 0.175109 Eh
Thermal correction to Gibbs Free Energy 0.120011 Eh
Sum of electronic and zero-point Energies -872.250137 Eh
Sum of electronic and thermal Energies -872.237920 Eh
Sum of electronic and thermal Enthalpies -872.236976 Eh
Sum of electronic and thermal Free Energies -872.292074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1556 1.4180 -2.3574 5.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1519 -95.0903 -92.4358 0.2225 3.3526 -2.1586

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