GENERAL INFO

Title: 000277907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2S
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: -1202.16810764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6062 -6.0030 0.9294 6.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6737 -135.1682 -118.4116 14.2707 -9.3396 1.3407

JOB |

Energies

Energy Value Units
SCF Done: -1202.16813932 Eh
Zero-point correction 0.316338 Eh
Thermal correction to Energy 0.336416 Eh
Thermal correction to Enthalpy 0.337360 Eh
Thermal correction to Gibbs Free Energy 0.264325 Eh
Sum of electronic and zero-point Energies -1201.851801 Eh
Sum of electronic and thermal Energies -1201.831723 Eh
Sum of electronic and thermal Enthalpies -1201.830779 Eh
Sum of electronic and thermal Free Energies -1201.903814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0682 5.6103 -1.9310 6.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9193 -129.6799 -121.9310 18.4216 -2.2379 5.1572

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