GENERAL INFO

Title: 000221226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O2S
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: -1358.03246499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4889 -5.0279 -3.3502 8.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5129 -155.2406 -146.0891 -1.3614 -0.2260 -6.6123

JOB |

Energies

Energy Value Units
SCF Done: -1358.03236603 Eh
Zero-point correction 0.412991 Eh
Thermal correction to Energy 0.434065 Eh
Thermal correction to Enthalpy 0.435009 Eh
Thermal correction to Gibbs Free Energy 0.363308 Eh
Sum of electronic and zero-point Energies -1357.619375 Eh
Sum of electronic and thermal Energies -1357.598301 Eh
Sum of electronic and thermal Enthalpies -1357.597357 Eh
Sum of electronic and thermal Free Energies -1357.669058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4586 6.0558 -0.3946 8.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5545 -157.7507 -143.2283 0.1727 -2.0308 3.5536

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