GENERAL INFO

Title: 000223189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3OS
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: -1377.54299969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2456 0.0253 -0.2618 1.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7662 -142.5330 -150.8626 -15.0558 2.2395 1.1825

JOB |

Energies

Energy Value Units
SCF Done: -1377.54287462 Eh
Zero-point correction 0.449227 Eh
Thermal correction to Energy 0.475583 Eh
Thermal correction to Enthalpy 0.476527 Eh
Thermal correction to Gibbs Free Energy 0.387552 Eh
Sum of electronic and zero-point Energies -1377.093648 Eh
Sum of electronic and thermal Energies -1377.067292 Eh
Sum of electronic and thermal Enthalpies -1377.066348 Eh
Sum of electronic and thermal Free Energies -1377.155323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2581 -0.1872 -0.0670 1.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7412 -137.8361 -150.5767 -11.0476 -0.7491 -0.0422

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