GENERAL INFO

Title: 000056945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 1 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: -1306.66258553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4951 -1.5039 0.1525 3.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4965 -131.9857 -140.2253 2.6016 2.4308 4.8297

JOB |

Energies

Energy Value Units
SCF Done: -1306.66254208 Eh
Zero-point correction 0.471688 Eh
Thermal correction to Energy 0.497944 Eh
Thermal correction to Enthalpy 0.498888 Eh
Thermal correction to Gibbs Free Energy 0.412538 Eh
Sum of electronic and zero-point Energies -1306.190854 Eh
Sum of electronic and thermal Energies -1306.164598 Eh
Sum of electronic and thermal Enthalpies -1306.163654 Eh
Sum of electronic and thermal Free Energies -1306.250004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4212 -1.6343 -0.3540 3.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8972 -132.9910 -139.4858 2.4450 3.1722 5.4072

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