GENERAL INFO

Title: 000216890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O2S
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: -1294.45535291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8756 1.1220 -0.3954 5.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6492 -138.4925 -134.8752 3.1997 -12.5677 6.1617

JOB |

Energies

Energy Value Units
SCF Done: -1294.45524926 Eh
Zero-point correction 0.320569 Eh
Thermal correction to Energy 0.339284 Eh
Thermal correction to Enthalpy 0.340228 Eh
Thermal correction to Gibbs Free Energy 0.271414 Eh
Sum of electronic and zero-point Energies -1294.134680 Eh
Sum of electronic and thermal Energies -1294.115965 Eh
Sum of electronic and thermal Enthalpies -1294.115021 Eh
Sum of electronic and thermal Free Energies -1294.183835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8958 1.0897 0.1826 5.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7704 -142.2777 -131.7720 -9.4726 -3.2989 -0.2278

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