GENERAL INFO

Title: 000218887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2OS
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: -1167.65144798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2340 -1.2223 1.6728 3.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6345 -119.2668 -130.3435 -9.3923 16.0523 0.8831

JOB |

Energies

Energy Value Units
SCF Done: -1167.65144011 Eh
Zero-point correction 0.366802 Eh
Thermal correction to Energy 0.387533 Eh
Thermal correction to Enthalpy 0.388477 Eh
Thermal correction to Gibbs Free Energy 0.313143 Eh
Sum of electronic and zero-point Energies -1167.284638 Eh
Sum of electronic and thermal Energies -1167.263907 Eh
Sum of electronic and thermal Enthalpies -1167.262963 Eh
Sum of electronic and thermal Free Energies -1167.338297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2732 -1.1626 -1.6623 3.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8827 -119.2950 -129.1157 8.1343 15.6245 -0.1453

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