GENERAL INFO

Title: 000255901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O3S
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: -1333.82560797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6665 3.4664 4.7919 6.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5649 -124.3290 -137.5321 24.9847 3.2712 -9.1638

JOB |

Energies

Energy Value Units
SCF Done: -1333.82551406 Eh
Zero-point correction 0.357417 Eh
Thermal correction to Energy 0.380404 Eh
Thermal correction to Enthalpy 0.381348 Eh
Thermal correction to Gibbs Free Energy 0.302794 Eh
Sum of electronic and zero-point Energies -1333.468097 Eh
Sum of electronic and thermal Energies -1333.445110 Eh
Sum of electronic and thermal Enthalpies -1333.444166 Eh
Sum of electronic and thermal Free Energies -1333.522720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7182 3.8524 -4.4562 6.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0335 -125.6670 -135.8011 -25.3915 1.4171 9.8123

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