GENERAL INFO

Title: 000188888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1 S 1
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: -1112.40129975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4380 1.0521 -1.4600 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6766 -111.1387 -115.4389 -4.9694 2.1955 -2.5636

JOB |

Energies

Energy Value Units
SCF Done: -1112.40128797 Eh
Zero-point correction 0.347920 Eh
Thermal correction to Energy 0.368624 Eh
Thermal correction to Enthalpy 0.369568 Eh
Thermal correction to Gibbs Free Energy 0.295996 Eh
Sum of electronic and zero-point Energies -1112.053368 Eh
Sum of electronic and thermal Energies -1112.032664 Eh
Sum of electronic and thermal Enthalpies -1112.031720 Eh
Sum of electronic and thermal Free Energies -1112.105292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4736 -0.7636 1.5971 2.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6350 -111.8726 -114.5854 4.1610 -3.3288 -3.3907

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