GENERAL INFO

Title: 000214829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O3S
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: -1433.17636960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1986 5.7171 0.9405 6.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5062 -162.5155 -152.5773 -23.5190 2.0183 0.2787

JOB |

Energies

Energy Value Units
SCF Done: -1433.17626508 Eh
Zero-point correction 0.411686 Eh
Thermal correction to Energy 0.436754 Eh
Thermal correction to Enthalpy 0.437698 Eh
Thermal correction to Gibbs Free Energy 0.355549 Eh
Sum of electronic and zero-point Energies -1432.764580 Eh
Sum of electronic and thermal Energies -1432.739511 Eh
Sum of electronic and thermal Enthalpies -1432.738567 Eh
Sum of electronic and thermal Free Energies -1432.820716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1073 5.2802 2.5026 6.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9518 -161.6022 -153.7574 -22.5514 -4.3707 -3.0285

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