GENERAL INFO

Title: 000156874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 4 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: -1378.29450592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0897 -1.0275 1.0600 1.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7186 -138.3914 -138.9753 -11.3466 -0.6739 3.6080

JOB |

Energies

Energy Value Units
SCF Done: -1378.29450683 Eh
Zero-point correction 0.410478 Eh
Thermal correction to Energy 0.436081 Eh
Thermal correction to Enthalpy 0.437025 Eh
Thermal correction to Gibbs Free Energy 0.351654 Eh
Sum of electronic and zero-point Energies -1377.884028 Eh
Sum of electronic and thermal Energies -1377.858426 Eh
Sum of electronic and thermal Enthalpies -1377.857482 Eh
Sum of electronic and thermal Free Energies -1377.942853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0859 -1.0516 -1.0363 1.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1507 -138.0968 -138.8699 11.3463 -0.7747 -3.8791

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