GENERAL INFO

Title: 000216106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O2S
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: -1356.95529706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0880 0.5650 -1.6978 1.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9564 -136.4029 -138.9496 8.2329 4.8352 -0.4735

JOB |

Energies

Energy Value Units
SCF Done: -1356.95518078 Eh
Zero-point correction 0.385340 Eh
Thermal correction to Energy 0.409686 Eh
Thermal correction to Enthalpy 0.410630 Eh
Thermal correction to Gibbs Free Energy 0.326017 Eh
Sum of electronic and zero-point Energies -1356.569841 Eh
Sum of electronic and thermal Energies -1356.545495 Eh
Sum of electronic and thermal Enthalpies -1356.544551 Eh
Sum of electronic and thermal Free Energies -1356.629164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1726 -0.0621 -1.7823 1.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3722 -137.2456 -138.4681 9.1953 -2.1703 1.6039

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