GENERAL INFO

Title: 000270988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Br2N6O2S
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: -1327.53175269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0317 0.2720 -3.0275 8.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0960 -149.7800 -155.4380 -0.5838 16.6520 -6.4567

JOB |

Energies

Energy Value Units
SCF Done: -1327.53175544 Eh
Zero-point correction 0.209905 Eh
Thermal correction to Energy 0.232732 Eh
Thermal correction to Enthalpy 0.233676 Eh
Thermal correction to Gibbs Free Energy 0.153424 Eh
Sum of electronic and zero-point Energies -1327.321850 Eh
Sum of electronic and thermal Energies -1327.299024 Eh
Sum of electronic and thermal Enthalpies -1327.298080 Eh
Sum of electronic and thermal Free Energies -1327.378331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0337 0.1812 3.0290 8.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4273 -151.4774 -153.4277 -2.9438 15.4521 6.1481

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