GENERAL INFO

Title: 000290100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28BrNO3S
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: -1545.25566390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8082 2.5556 -2.5301 5.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5729 -167.8566 -179.8469 2.6412 -2.2510 1.8077

JOB |

Energies

Energy Value Units
SCF Done: -1545.25560071 Eh
Zero-point correction 0.451852 Eh
Thermal correction to Energy 0.481841 Eh
Thermal correction to Enthalpy 0.482785 Eh
Thermal correction to Gibbs Free Energy 0.387048 Eh
Sum of electronic and zero-point Energies -1544.803748 Eh
Sum of electronic and thermal Energies -1544.773759 Eh
Sum of electronic and thermal Enthalpies -1544.772815 Eh
Sum of electronic and thermal Free Energies -1544.868552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7830 -2.4528 2.6680 5.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0159 -167.9585 -179.5819 -1.2419 0.1545 0.7926

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