GENERAL INFO

Title: 000224621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NOS
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: -1224.15827804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1331 -1.1817 3.3680 3.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3693 -134.2186 -135.8634 -1.2434 -4.9553 16.2915

JOB |

Energies

Energy Value Units
SCF Done: -1224.15831421 Eh
Zero-point correction 0.326472 Eh
Thermal correction to Energy 0.344816 Eh
Thermal correction to Enthalpy 0.345760 Eh
Thermal correction to Gibbs Free Energy 0.277420 Eh
Sum of electronic and zero-point Energies -1223.831842 Eh
Sum of electronic and thermal Energies -1223.813498 Eh
Sum of electronic and thermal Enthalpies -1223.812554 Eh
Sum of electronic and thermal Free Energies -1223.880894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5402 -3.1480 1.3204 3.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2492 -149.6898 -118.3461 3.5784 -3.0672 -1.5172

Report data Creative Commons License
This HTML file Creative Commons License