GENERAL INFO

Title: 000218881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23BrN2OS
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: -1180.41518285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0000 -2.5726 1.5727 3.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9688 -138.5084 -139.3461 -0.2544 18.7033 6.1474

JOB |

Energies

Energy Value Units
SCF Done: -1180.41517491 Eh
Zero-point correction 0.356730 Eh
Thermal correction to Energy 0.378603 Eh
Thermal correction to Enthalpy 0.379547 Eh
Thermal correction to Gibbs Free Energy 0.299091 Eh
Sum of electronic and zero-point Energies -1180.058445 Eh
Sum of electronic and thermal Energies -1180.036572 Eh
Sum of electronic and thermal Enthalpies -1180.035627 Eh
Sum of electronic and thermal Free Energies -1180.116083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0773 -2.6313 -1.3600 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5417 -138.3563 -137.0576 5.1223 19.2643 -6.3486

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