GENERAL INFO

Title: 000295686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14BrN3O2S
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: -1266.87290672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5771 1.1761 -0.0235 1.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0254 -144.2250 -142.7140 -19.4116 1.9466 -0.6174

JOB |

Energies

Energy Value Units
SCF Done: -1266.87291380 Eh
Zero-point correction 0.258184 Eh
Thermal correction to Energy 0.279075 Eh
Thermal correction to Enthalpy 0.280019 Eh
Thermal correction to Gibbs Free Energy 0.205061 Eh
Sum of electronic and zero-point Energies -1266.614730 Eh
Sum of electronic and thermal Energies -1266.593839 Eh
Sum of electronic and thermal Enthalpies -1266.592895 Eh
Sum of electronic and thermal Free Energies -1266.667853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9046 -0.9481 -0.0096 1.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7705 -130.4139 -142.8058 -26.5628 0.0327 0.0332

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