GENERAL INFO

Title: 000218901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2OS
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: -1164.07693894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6527 0.3540 1.9057 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2834 -110.0046 -129.2376 -5.9492 -14.6325 2.1490

JOB |

Energies

Energy Value Units
SCF Done: -1164.07696470 Eh
Zero-point correction 0.301883 Eh
Thermal correction to Energy 0.318375 Eh
Thermal correction to Enthalpy 0.319319 Eh
Thermal correction to Gibbs Free Energy 0.255494 Eh
Sum of electronic and zero-point Energies -1163.775082 Eh
Sum of electronic and thermal Energies -1163.758590 Eh
Sum of electronic and thermal Enthalpies -1163.757645 Eh
Sum of electronic and thermal Free Energies -1163.821470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6978 -0.1769 -1.8907 2.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0558 -112.7924 -125.3854 1.5889 -14.9838 -6.5737

Report data Creative Commons License
This HTML file Creative Commons License