GENERAL INFO

Title: 000288509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrS
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: -796.068057860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6529 1.0967 0.0000 1.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6494 -87.6074 -83.3073 0.2028 0.0003 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -796.068072171 Eh
Zero-point correction 0.134707 Eh
Thermal correction to Energy 0.144323 Eh
Thermal correction to Enthalpy 0.145267 Eh
Thermal correction to Gibbs Free Energy 0.097838 Eh
Sum of electronic and zero-point Energies -795.933365 Eh
Sum of electronic and thermal Energies -795.923749 Eh
Sum of electronic and thermal Enthalpies -795.922805 Eh
Sum of electronic and thermal Free Energies -795.970234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7072 -1.0625 0.0000 1.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8985 -86.5523 -83.3077 0.1822 -0.0003 0.0011

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