GENERAL INFO

Title: 000218889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25BrN2OS
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: -1219.67428306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6408 1.6669 -1.8022 2.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6516 -140.1412 -151.2767 -1.2220 -21.3909 -0.6835

JOB |

Energies

Energy Value Units
SCF Done: -1219.67416629 Eh
Zero-point correction 0.384820 Eh
Thermal correction to Energy 0.407405 Eh
Thermal correction to Enthalpy 0.408349 Eh
Thermal correction to Gibbs Free Energy 0.326615 Eh
Sum of electronic and zero-point Energies -1219.289346 Eh
Sum of electronic and thermal Energies -1219.266762 Eh
Sum of electronic and thermal Enthalpies -1219.265818 Eh
Sum of electronic and thermal Free Energies -1219.347552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6600 1.4633 -1.9648 2.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2416 -140.1098 -149.9493 -1.2123 -22.6439 -1.4074

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