GENERAL INFO

Title: 000103843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 2 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: -1204.59542604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2152 -4.9275 -4.6027 9.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4447 -132.6830 -126.3115 0.2726 8.3383 -8.2682

JOB |

Energies

Energy Value Units
SCF Done: -1204.59542937 Eh
Zero-point correction 0.360634 Eh
Thermal correction to Energy 0.383343 Eh
Thermal correction to Enthalpy 0.384287 Eh
Thermal correction to Gibbs Free Energy 0.305544 Eh
Sum of electronic and zero-point Energies -1204.234795 Eh
Sum of electronic and thermal Energies -1204.212086 Eh
Sum of electronic and thermal Enthalpies -1204.211142 Eh
Sum of electronic and thermal Free Energies -1204.289886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2250 4.9900 -4.5213 9.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2722 -132.6418 -125.9087 0.9844 -8.8198 7.9509

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