GENERAL INFO

Title: 000218949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2S
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: -1278.49531858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2442 -1.5125 -0.5677 2.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7255 -129.6365 -131.7605 0.2784 5.5421 0.9161

JOB |

Energies

Energy Value Units
SCF Done: -1278.49524685 Eh
Zero-point correction 0.332917 Eh
Thermal correction to Energy 0.352221 Eh
Thermal correction to Enthalpy 0.353165 Eh
Thermal correction to Gibbs Free Energy 0.282506 Eh
Sum of electronic and zero-point Energies -1278.162330 Eh
Sum of electronic and thermal Energies -1278.143026 Eh
Sum of electronic and thermal Enthalpies -1278.142082 Eh
Sum of electronic and thermal Free Energies -1278.212741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2188 1.4821 0.7244 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8149 -130.3290 -131.5108 -0.1922 -5.4933 1.2720

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