GENERAL INFO

Title: 000207323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30N2O2S
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: -1360.57128665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5412 0.0404 0.9230 1.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6499 -134.2597 -150.6612 2.0614 -1.0271 -1.0587

JOB |

Energies

Energy Value Units
SCF Done: -1360.57129044 Eh
Zero-point correction 0.453484 Eh
Thermal correction to Energy 0.479946 Eh
Thermal correction to Enthalpy 0.480890 Eh
Thermal correction to Gibbs Free Energy 0.393834 Eh
Sum of electronic and zero-point Energies -1360.117806 Eh
Sum of electronic and thermal Energies -1360.091344 Eh
Sum of electronic and thermal Enthalpies -1360.090400 Eh
Sum of electronic and thermal Free Energies -1360.177457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5363 -0.0659 0.9247 1.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8121 -134.2937 -150.4820 1.8568 1.0852 1.7575

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