GENERAL INFO

Title: 000229228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O2S
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: -1332.37777361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9462 6.6558 -2.9638 7.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7946 -118.9661 -139.8217 -35.1203 10.4580 12.2730

JOB |

Energies

Energy Value Units
SCF Done: -1332.37777898 Eh
Zero-point correction 0.320056 Eh
Thermal correction to Energy 0.342025 Eh
Thermal correction to Enthalpy 0.342969 Eh
Thermal correction to Gibbs Free Energy 0.266907 Eh
Sum of electronic and zero-point Energies -1332.057723 Eh
Sum of electronic and thermal Energies -1332.035754 Eh
Sum of electronic and thermal Enthalpies -1332.034810 Eh
Sum of electronic and thermal Free Energies -1332.110872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6692 6.4260 -3.4990 7.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8974 -119.3021 -142.0323 -33.2821 12.1208 11.3549

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