GENERAL INFO

Title: 000293143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O4S
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: -1392.96700939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0530 0.3670 -3.5397 6.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0547 -144.7870 -145.6145 19.9747 -15.5786 -3.2963

JOB |

Energies

Energy Value Units
SCF Done: -1392.96698638 Eh
Zero-point correction 0.373694 Eh
Thermal correction to Energy 0.398583 Eh
Thermal correction to Enthalpy 0.399527 Eh
Thermal correction to Gibbs Free Energy 0.316836 Eh
Sum of electronic and zero-point Energies -1392.593292 Eh
Sum of electronic and thermal Energies -1392.568404 Eh
Sum of electronic and thermal Enthalpies -1392.567459 Eh
Sum of electronic and thermal Free Energies -1392.650150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0807 1.7767 -3.0364 6.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3826 -144.2321 -148.6526 25.0492 -4.2145 -2.3384

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