GENERAL INFO

Title: 000299508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7BrS
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: -872.223561067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8452 -0.3209 -0.0001 1.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8945 -89.5523 -103.8038 7.0965 0.0000 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -872.223628521 Eh
Zero-point correction 0.148326 Eh
Thermal correction to Energy 0.159217 Eh
Thermal correction to Enthalpy 0.160161 Eh
Thermal correction to Gibbs Free Energy 0.110280 Eh
Sum of electronic and zero-point Energies -872.075302 Eh
Sum of electronic and thermal Energies -872.064412 Eh
Sum of electronic and thermal Enthalpies -872.063467 Eh
Sum of electronic and thermal Free Energies -872.113349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8647 -0.1756 0.0001 1.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1275 -85.9843 -103.8045 -6.1493 0.0005 0.0015

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