GENERAL INFO

Title: 000120859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 2 S 2
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: -1639.43000336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2734 4.6821 5.1620 7.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9784 -144.2792 -144.5044 7.1839 1.3494 -11.3697

JOB |

Energies

Energy Value Units
SCF Done: -1639.42998384 Eh
Zero-point correction 0.345134 Eh
Thermal correction to Energy 0.368786 Eh
Thermal correction to Enthalpy 0.369730 Eh
Thermal correction to Gibbs Free Energy 0.289044 Eh
Sum of electronic and zero-point Energies -1639.084850 Eh
Sum of electronic and thermal Energies -1639.061198 Eh
Sum of electronic and thermal Enthalpies -1639.060254 Eh
Sum of electronic and thermal Free Energies -1639.140940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1101 3.7907 5.8809 7.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4388 -143.0712 -145.7040 5.4158 4.8670 -8.9254

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