GENERAL INFO

Title: 000063282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -1473.19332753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3553 1.6888 0.3965 3.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5603 -168.5106 -156.8053 -6.9594 -1.7128 1.7909

JOB |

Energies

Energy Value Units
SCF Done: -1473.19335678 Eh
Zero-point correction 0.277933 Eh
Thermal correction to Energy 0.300028 Eh
Thermal correction to Enthalpy 0.300973 Eh
Thermal correction to Gibbs Free Energy 0.222650 Eh
Sum of electronic and zero-point Energies -1472.915424 Eh
Sum of electronic and thermal Energies -1472.893328 Eh
Sum of electronic and thermal Enthalpies -1472.892384 Eh
Sum of electronic and thermal Free Energies -1472.970707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0165 -2.2732 0.0574 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5883 -170.3796 -156.6391 -4.5033 0.1450 -3.1434

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