GENERAL INFO

Title: 000284779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2OS
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: -1283.00900570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0406 1.4093 0.7222 1.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4187 -139.1562 -142.6647 2.5419 8.8545 -0.5318

JOB |

Energies

Energy Value Units
SCF Done: -1283.00890691 Eh
Zero-point correction 0.408392 Eh
Thermal correction to Energy 0.429643 Eh
Thermal correction to Enthalpy 0.430587 Eh
Thermal correction to Gibbs Free Energy 0.353216 Eh
Sum of electronic and zero-point Energies -1282.600515 Eh
Sum of electronic and thermal Energies -1282.579264 Eh
Sum of electronic and thermal Enthalpies -1282.578320 Eh
Sum of electronic and thermal Free Energies -1282.655691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0325 1.4601 0.6267 1.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5190 -139.0904 -142.2158 3.3885 9.2463 -0.6577

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