GENERAL INFO

Title: 000218891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29BrN2OS
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: -1298.17615752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6438 1.6902 1.8174 2.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1188 -153.5187 -164.4979 1.5365 -24.1813 0.9133

JOB |

Energies

Energy Value Units
SCF Done: -1298.17601297 Eh
Zero-point correction 0.440459 Eh
Thermal correction to Energy 0.465904 Eh
Thermal correction to Enthalpy 0.466848 Eh
Thermal correction to Gibbs Free Energy 0.376684 Eh
Sum of electronic and zero-point Energies -1297.735554 Eh
Sum of electronic and thermal Energies -1297.710109 Eh
Sum of electronic and thermal Enthalpies -1297.709165 Eh
Sum of electronic and thermal Free Energies -1297.799329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6593 1.5118 -1.9632 2.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7810 -153.4556 -163.1017 -1.3224 -25.3555 -1.4783

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