GENERAL INFO

Title: 000218927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2OS
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: -1321.09361974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5550 0.0271 2.0625 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2426 -136.4407 -153.6808 -4.2512 -19.0809 3.6934

JOB |

Energies

Energy Value Units
SCF Done: -1321.09357300 Eh
Zero-point correction 0.412045 Eh
Thermal correction to Energy 0.434859 Eh
Thermal correction to Enthalpy 0.435804 Eh
Thermal correction to Gibbs Free Energy 0.357372 Eh
Sum of electronic and zero-point Energies -1320.681528 Eh
Sum of electronic and thermal Energies -1320.658714 Eh
Sum of electronic and thermal Enthalpies -1320.657769 Eh
Sum of electronic and thermal Free Energies -1320.736201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6051 0.2778 -1.9797 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1572 -138.1788 -150.6563 1.1089 18.6443 5.8093

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