GENERAL INFO

Title: 000290159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22BrNOS
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: -1619.89703974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7701 2.9169 0.5373 5.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6065 -190.7115 -197.3652 -11.5194 -0.7964 2.6778

JOB |

Energies

Energy Value Units
SCF Done: -1619.89695512 Eh
Zero-point correction 0.415906 Eh
Thermal correction to Energy 0.443597 Eh
Thermal correction to Enthalpy 0.444541 Eh
Thermal correction to Gibbs Free Energy 0.352688 Eh
Sum of electronic and zero-point Energies -1619.481049 Eh
Sum of electronic and thermal Energies -1619.453358 Eh
Sum of electronic and thermal Enthalpies -1619.452414 Eh
Sum of electronic and thermal Free Energies -1619.544267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2192 -1.7084 1.1798 5.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5144 -190.2232 -193.8008 -6.0542 1.5077 -5.8344

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