GENERAL INFO

Title: 000011259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 3 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: -1332.67411497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8362 6.5621 -0.0483 6.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6305 -143.4008 -128.6646 21.6426 7.7150 5.9225

JOB |

Energies

Energy Value Units
SCF Done: -1332.67383035 Eh
Zero-point correction 0.338960 Eh
Thermal correction to Energy 0.360456 Eh
Thermal correction to Enthalpy 0.361400 Eh
Thermal correction to Gibbs Free Energy 0.287807 Eh
Sum of electronic and zero-point Energies -1332.334870 Eh
Sum of electronic and thermal Energies -1332.313374 Eh
Sum of electronic and thermal Enthalpies -1332.312430 Eh
Sum of electronic and thermal Free Energies -1332.386024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7919 -6.3221 -1.8036 6.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2530 -139.0535 -133.2107 22.6290 -1.2522 -9.2965

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