GENERAL INFO

Title: 000226303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H33N3OS
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: -1379.96290858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2084 0.0802 -1.1804 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9836 -146.1255 -160.1607 -6.5461 -1.0257 4.9570

JOB |

Energies

Energy Value Units
SCF Done: -1379.96287801 Eh
Zero-point correction 0.493108 Eh
Thermal correction to Energy 0.521923 Eh
Thermal correction to Enthalpy 0.522867 Eh
Thermal correction to Gibbs Free Energy 0.428814 Eh
Sum of electronic and zero-point Energies -1379.469770 Eh
Sum of electronic and thermal Energies -1379.440955 Eh
Sum of electronic and thermal Enthalpies -1379.440011 Eh
Sum of electronic and thermal Free Energies -1379.534064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1544 -0.4778 -1.4332 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2176 -145.4348 -160.4703 -6.4050 -0.0482 -4.8052

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