GENERAL INFO

Title: 000063929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Br 2 N 4 O 4 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: -1634.94465745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3210 -0.1947 2.5155 3.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3639 -175.7200 -191.4031 8.1358 6.7605 -0.2572

JOB |

Energies

Energy Value Units
SCF Done: -1634.94470798 Eh
Zero-point correction 0.251016 Eh
Thermal correction to Energy 0.276555 Eh
Thermal correction to Enthalpy 0.277500 Eh
Thermal correction to Gibbs Free Energy 0.188806 Eh
Sum of electronic and zero-point Energies -1634.693692 Eh
Sum of electronic and thermal Energies -1634.668152 Eh
Sum of electronic and thermal Enthalpies -1634.667208 Eh
Sum of electronic and thermal Free Energies -1634.755902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3266 0.0094 2.5179 3.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5949 -179.6261 -191.5498 17.3577 10.5102 0.1171

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