GENERAL INFO

Title: 000208539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 O 3 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: -1358.20507199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9011 -5.1184 0.0720 5.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0667 -157.3466 -139.2460 -4.4265 11.6321 3.5941

JOB |

Energies

Energy Value Units
SCF Done: -1358.20500083 Eh
Zero-point correction 0.419388 Eh
Thermal correction to Energy 0.445064 Eh
Thermal correction to Enthalpy 0.446008 Eh
Thermal correction to Gibbs Free Energy 0.360461 Eh
Sum of electronic and zero-point Energies -1357.785613 Eh
Sum of electronic and thermal Energies -1357.759937 Eh
Sum of electronic and thermal Enthalpies -1357.758993 Eh
Sum of electronic and thermal Free Energies -1357.844540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6676 -5.0721 -1.3321 5.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9370 -157.4400 -143.5848 0.1397 10.5577 -8.8289

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