GENERAL INFO

Title: 000189392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 Br 1 N 4 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: -1589.82575296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3861 -2.8195 1.7644 4.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.8714 -162.1787 -179.5585 -16.4490 -15.7698 -6.3057

JOB |

Energies

Energy Value Units
SCF Done: -1589.82564301 Eh
Zero-point correction 0.343607 Eh
Thermal correction to Energy 0.368589 Eh
Thermal correction to Enthalpy 0.369533 Eh
Thermal correction to Gibbs Free Energy 0.287062 Eh
Sum of electronic and zero-point Energies -1589.482036 Eh
Sum of electronic and thermal Energies -1589.457054 Eh
Sum of electronic and thermal Enthalpies -1589.456110 Eh
Sum of electronic and thermal Free Energies -1589.538581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9754 3.2019 1.8509 4.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4180 -166.4487 -177.9960 -25.4034 11.8565 6.1471

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