GENERAL INFO

Title: 000218925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2OS
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: -1281.83720964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0054 0.2524 -2.1280 2.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5155 -130.7717 -147.5258 6.6475 18.0847 3.1222

JOB |

Energies

Energy Value Units
SCF Done: -1281.83710428 Eh
Zero-point correction 0.384981 Eh
Thermal correction to Energy 0.405987 Eh
Thermal correction to Enthalpy 0.406931 Eh
Thermal correction to Gibbs Free Energy 0.332414 Eh
Sum of electronic and zero-point Energies -1281.452123 Eh
Sum of electronic and thermal Energies -1281.431118 Eh
Sum of electronic and thermal Enthalpies -1281.430173 Eh
Sum of electronic and thermal Free Energies -1281.504690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0648 -0.6380 -1.9856 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7173 -132.7719 -144.2773 3.1518 -18.0957 -5.5966

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