GENERAL INFO

Title: 000063962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Br 2 N 2 O 2 S 1
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: -1457.46263393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5673 -0.1591 -0.0632 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4580 -191.4429 -171.8691 3.1872 1.2690 5.2681

JOB |

Energies

Energy Value Units
SCF Done: -1457.46264511 Eh
Zero-point correction 0.353456 Eh
Thermal correction to Energy 0.380434 Eh
Thermal correction to Enthalpy 0.381379 Eh
Thermal correction to Gibbs Free Energy 0.292741 Eh
Sum of electronic and zero-point Energies -1457.109189 Eh
Sum of electronic and thermal Energies -1457.082211 Eh
Sum of electronic and thermal Enthalpies -1457.081266 Eh
Sum of electronic and thermal Free Energies -1457.169904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5651 -0.1728 0.1926 6.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8793 -189.6136 -173.1610 6.7556 -0.1701 -7.4194

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