GENERAL INFO

Title: 000299947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21BrClNOS
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: -1965.08215108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 2.4046 0.8254 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0658 -205.1199 -190.6706 -19.7695 -10.3830 1.5156

JOB |

Energies

Energy Value Units
SCF Done: -1965.08212086 Eh
Zero-point correction 0.389762 Eh
Thermal correction to Energy 0.415576 Eh
Thermal correction to Enthalpy 0.416520 Eh
Thermal correction to Gibbs Free Energy 0.329780 Eh
Sum of electronic and zero-point Energies -1964.692359 Eh
Sum of electronic and thermal Energies -1964.666545 Eh
Sum of electronic and thermal Enthalpies -1964.665601 Eh
Sum of electronic and thermal Free Energies -1964.752340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4391 2.0957 -0.3525 2.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3430 -187.1576 -192.7748 7.9954 -5.8839 -6.1325

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