GENERAL INFO

Title: 000212124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2S
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: -1353.35332171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4306 0.4249 0.4580 1.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7035 -125.1420 -145.0910 -6.7490 -8.5594 -2.0952

JOB |

Energies

Energy Value Units
SCF Done: -1353.35325840 Eh
Zero-point correction 0.319471 Eh
Thermal correction to Energy 0.341423 Eh
Thermal correction to Enthalpy 0.342367 Eh
Thermal correction to Gibbs Free Energy 0.265556 Eh
Sum of electronic and zero-point Energies -1353.033788 Eh
Sum of electronic and thermal Energies -1353.011836 Eh
Sum of electronic and thermal Enthalpies -1353.010892 Eh
Sum of electronic and thermal Free Energies -1353.087703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3947 0.5647 0.4177 1.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7563 -124.4580 -144.9814 -6.5764 -8.2379 -2.6372

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