GENERAL INFO

Title: 000241409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18BrN5S
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: -1304.45507716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2348 3.5378 -0.3196 6.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3734 -145.6489 -147.2901 -7.7087 -1.5107 1.1585

JOB |

Energies

Energy Value Units
SCF Done: -1304.45503966 Eh
Zero-point correction 0.317660 Eh
Thermal correction to Energy 0.340349 Eh
Thermal correction to Enthalpy 0.341293 Eh
Thermal correction to Gibbs Free Energy 0.259943 Eh
Sum of electronic and zero-point Energies -1304.137380 Eh
Sum of electronic and thermal Energies -1304.114691 Eh
Sum of electronic and thermal Enthalpies -1304.113747 Eh
Sum of electronic and thermal Free Energies -1304.195097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3778 3.2336 0.8023 6.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5142 -143.8894 -147.6227 3.7886 -1.1338 -1.1122

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