GENERAL INFO

Title: 000192093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 4 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: -1409.15514212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3774 3.0386 -2.4401 5.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0448 -149.3056 -141.9153 -0.9875 -0.9320 -3.5036

JOB |

Energies

Energy Value Units
SCF Done: -1409.15493406 Eh
Zero-point correction 0.363989 Eh
Thermal correction to Energy 0.388977 Eh
Thermal correction to Enthalpy 0.389922 Eh
Thermal correction to Gibbs Free Energy 0.307326 Eh
Sum of electronic and zero-point Energies -1408.790945 Eh
Sum of electronic and thermal Energies -1408.765957 Eh
Sum of electronic and thermal Enthalpies -1408.765013 Eh
Sum of electronic and thermal Free Energies -1408.847608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2574 -1.6976 3.6521 5.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1405 -151.3226 -140.6017 0.1890 -0.0105 1.1085

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