GENERAL INFO

Title: 000179004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -1167.67751651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7701 0.7051 1.6244 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4317 -123.5726 -125.8184 2.3831 -4.2364 2.3126

JOB |

Energies

Energy Value Units
SCF Done: -1167.67755253 Eh
Zero-point correction 0.363748 Eh
Thermal correction to Energy 0.385996 Eh
Thermal correction to Enthalpy 0.386940 Eh
Thermal correction to Gibbs Free Energy 0.308834 Eh
Sum of electronic and zero-point Energies -1167.313805 Eh
Sum of electronic and thermal Energies -1167.291557 Eh
Sum of electronic and thermal Enthalpies -1167.290612 Eh
Sum of electronic and thermal Free Energies -1167.368719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8364 0.5822 1.5998 2.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5734 -123.9991 -124.2914 3.9168 -5.3604 1.9597

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