GENERAL INFO

Title: 000218857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19BrN2OS
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: -1101.92014906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8328 -0.3906 -0.2546 2.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4446 -119.1060 -129.9820 8.6225 14.4378 -5.0149

JOB |

Energies

Energy Value Units
SCF Done: -1101.92008064 Eh
Zero-point correction 0.301467 Eh
Thermal correction to Energy 0.319570 Eh
Thermal correction to Enthalpy 0.320514 Eh
Thermal correction to Gibbs Free Energy 0.250982 Eh
Sum of electronic and zero-point Energies -1101.618614 Eh
Sum of electronic and thermal Energies -1101.600511 Eh
Sum of electronic and thermal Enthalpies -1101.599567 Eh
Sum of electronic and thermal Free Energies -1101.669099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8635 0.1593 -0.1266 2.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2660 -118.5718 -127.9757 10.8865 -13.7987 4.5115

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