GENERAL INFO

Title: 000224733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31N3OS
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: -1416.79420626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6732 2.1273 0.0576 2.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9556 -154.4013 -163.3570 -4.3869 -2.2241 -1.5174

JOB |

Energies

Energy Value Units
SCF Done: -1416.79421226 Eh
Zero-point correction 0.476823 Eh
Thermal correction to Energy 0.504925 Eh
Thermal correction to Enthalpy 0.505869 Eh
Thermal correction to Gibbs Free Energy 0.412423 Eh
Sum of electronic and zero-point Energies -1416.317390 Eh
Sum of electronic and thermal Energies -1416.289287 Eh
Sum of electronic and thermal Enthalpies -1416.288343 Eh
Sum of electronic and thermal Free Energies -1416.381790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5944 2.1516 0.0268 2.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3010 -154.6901 -163.2818 -3.8885 -2.4903 -1.6127

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