GENERAL INFO

Title: 000259150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2OS
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: -1123.60284840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0220 -5.4379 -3.7867 6.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6378 -113.8617 -117.6391 13.0815 5.3695 -9.2130

JOB |

Energies

Energy Value Units
SCF Done: -1123.60279519 Eh
Zero-point correction 0.247373 Eh
Thermal correction to Energy 0.264356 Eh
Thermal correction to Enthalpy 0.265300 Eh
Thermal correction to Gibbs Free Energy 0.198647 Eh
Sum of electronic and zero-point Energies -1123.355422 Eh
Sum of electronic and thermal Energies -1123.338440 Eh
Sum of electronic and thermal Enthalpies -1123.337495 Eh
Sum of electronic and thermal Free Energies -1123.404148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1345 -5.9146 0.3899 6.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7899 -130.3074 -108.3652 2.1500 -0.8969 1.0278

Report data Creative Commons License
This HTML file Creative Commons License