GENERAL INFO

Title: 000218813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29BrN2OS
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: -1260.11087380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3294 -0.0307 -0.6283 0.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3872 -149.8160 -153.5467 25.2024 3.0068 1.1160

JOB |

Energies

Energy Value Units
SCF Done: -1260.11082101 Eh
Zero-point correction 0.430834 Eh
Thermal correction to Energy 0.457757 Eh
Thermal correction to Enthalpy 0.458701 Eh
Thermal correction to Gibbs Free Energy 0.366181 Eh
Sum of electronic and zero-point Energies -1259.679987 Eh
Sum of electronic and thermal Energies -1259.653064 Eh
Sum of electronic and thermal Enthalpies -1259.652120 Eh
Sum of electronic and thermal Free Energies -1259.744640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3309 -0.0045 0.6282 0.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2745 -148.6565 -153.4246 -23.6745 4.8535 -1.2622

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