GENERAL INFO

Title: 000242569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O2S
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: -1316.37401138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1803 -2.5899 2.7444 4.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3921 -135.5056 -147.6505 -8.8220 5.5329 9.2640

JOB |

Energies

Energy Value Units
SCF Done: -1316.37400358 Eh
Zero-point correction 0.334462 Eh
Thermal correction to Energy 0.356232 Eh
Thermal correction to Enthalpy 0.357176 Eh
Thermal correction to Gibbs Free Energy 0.280576 Eh
Sum of electronic and zero-point Energies -1316.039542 Eh
Sum of electronic and thermal Energies -1316.017772 Eh
Sum of electronic and thermal Enthalpies -1316.016827 Eh
Sum of electronic and thermal Free Energies -1316.093428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3040 2.5092 -2.6719 4.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5468 -134.5012 -147.2487 10.2396 -6.3307 8.8560

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