GENERAL INFO

Title: 000108688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 N 4 O 3 S 2
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: -1639.22683407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 2.0689 1.1054 2.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5704 -145.7189 -139.7501 -20.8211 6.6093 2.7912

JOB |

Energies

Energy Value Units
SCF Done: -1639.22677335 Eh
Zero-point correction 0.185580 Eh
Thermal correction to Energy 0.206720 Eh
Thermal correction to Enthalpy 0.207665 Eh
Thermal correction to Gibbs Free Energy 0.131493 Eh
Sum of electronic and zero-point Energies -1639.041193 Eh
Sum of electronic and thermal Energies -1639.020053 Eh
Sum of electronic and thermal Enthalpies -1639.019109 Eh
Sum of electronic and thermal Free Energies -1639.095280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 2.1883 -0.6139 2.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6870 -141.7129 -144.4172 -12.2955 19.0267 4.8555

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