GENERAL INFO

Title: 000264063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrNOS
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: -1195.30283979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4269 -0.2700 -2.2030 3.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5083 -136.7415 -135.0821 -6.1010 -1.0355 -3.5695

JOB |

Energies

Energy Value Units
SCF Done: -1195.30285167 Eh
Zero-point correction 0.239985 Eh
Thermal correction to Energy 0.258191 Eh
Thermal correction to Enthalpy 0.259135 Eh
Thermal correction to Gibbs Free Energy 0.188746 Eh
Sum of electronic and zero-point Energies -1195.062867 Eh
Sum of electronic and thermal Energies -1195.044661 Eh
Sum of electronic and thermal Enthalpies -1195.043716 Eh
Sum of electronic and thermal Free Energies -1195.114106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3117 1.9571 -1.2818 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0174 -132.4230 -139.6719 -4.5773 -3.0463 1.6643

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