GENERAL INFO

Title: 000216262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29N3O5S
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: -1640.02528314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9962 -5.2155 -1.4748 5.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4197 -167.0015 -173.8152 29.4070 -0.1523 4.2838

JOB |

Energies

Energy Value Units
SCF Done: -1640.02512057 Eh
Zero-point correction 0.457616 Eh
Thermal correction to Energy 0.487976 Eh
Thermal correction to Enthalpy 0.488920 Eh
Thermal correction to Gibbs Free Energy 0.392287 Eh
Sum of electronic and zero-point Energies -1639.567504 Eh
Sum of electronic and thermal Energies -1639.537145 Eh
Sum of electronic and thermal Enthalpies -1639.536201 Eh
Sum of electronic and thermal Free Energies -1639.632833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8950 -5.3726 0.8377 5.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4009 -165.7997 -176.6062 27.4360 -11.4849 1.4866

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