GENERAL INFO

Title: 000268529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163410
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: -872.417045957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8204 0.2280 -0.0023 1.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7696 -85.1226 -96.9813 -12.7314 0.0062 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -872.417062999 Eh
Zero-point correction 0.160433 Eh
Thermal correction to Energy 0.172507 Eh
Thermal correction to Enthalpy 0.173451 Eh
Thermal correction to Gibbs Free Energy 0.121104 Eh
Sum of electronic and zero-point Energies -872.256630 Eh
Sum of electronic and thermal Energies -872.244556 Eh
Sum of electronic and thermal Enthalpies -872.243612 Eh
Sum of electronic and thermal Free Energies -872.295959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8335 0.0604 0.0023 1.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2835 -82.7721 -96.9823 11.8704 0.0031 0.0045

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