GENERAL INFO

Title: 000210363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 3 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: -1778.24558446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3343 -0.3948 -0.1795 5.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6323 -165.4590 -153.0491 0.8140 4.7207 2.1026

JOB |

Energies

Energy Value Units
SCF Done: -1778.24561591 Eh
Zero-point correction 0.440870 Eh
Thermal correction to Energy 0.468761 Eh
Thermal correction to Enthalpy 0.469705 Eh
Thermal correction to Gibbs Free Energy 0.376387 Eh
Sum of electronic and zero-point Energies -1777.804746 Eh
Sum of electronic and thermal Energies -1777.776855 Eh
Sum of electronic and thermal Enthalpies -1777.775911 Eh
Sum of electronic and thermal Free Energies -1777.869229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3287 0.4613 0.1877 5.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2950 -165.6567 -152.9637 -1.4937 -4.6460 1.7376

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