GENERAL INFO

Title: 000227011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N3O3S
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: -1371.85681365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4673 -3.2079 -4.7551 9.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8083 -138.6473 -142.4101 28.7649 -5.1596 -4.6741

JOB |

Energies

Energy Value Units
SCF Done: -1371.85666161 Eh
Zero-point correction 0.360708 Eh
Thermal correction to Energy 0.385629 Eh
Thermal correction to Enthalpy 0.386574 Eh
Thermal correction to Gibbs Free Energy 0.302472 Eh
Sum of electronic and zero-point Energies -1371.495953 Eh
Sum of electronic and thermal Energies -1371.471032 Eh
Sum of electronic and thermal Enthalpies -1371.470088 Eh
Sum of electronic and thermal Free Energies -1371.554190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7457 2.2270 -4.8704 9.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7553 -131.9769 -142.8954 26.0679 4.2663 5.7142

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