GENERAL INFO

Title: 000232714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2OS
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: -1319.84874107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7818 0.3625 -2.6838 3.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2270 -141.4942 -139.1233 7.0300 -1.9093 -3.0611

JOB |

Energies

Energy Value Units
SCF Done: -1319.84871218 Eh
Zero-point correction 0.389334 Eh
Thermal correction to Energy 0.411133 Eh
Thermal correction to Enthalpy 0.412078 Eh
Thermal correction to Gibbs Free Energy 0.335632 Eh
Sum of electronic and zero-point Energies -1319.459379 Eh
Sum of electronic and thermal Energies -1319.437579 Eh
Sum of electronic and thermal Enthalpies -1319.436635 Eh
Sum of electronic and thermal Free Energies -1319.513080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6436 0.9433 2.6303 3.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4093 -143.2597 -136.5258 -4.9340 5.5733 -0.6425

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