GENERAL INFO

Title: 000210638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2S
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: -1050.85105788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3128 4.1797 -0.7483 4.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6748 -112.2772 -111.0738 2.6694 -1.6115 1.8475

JOB |

Energies

Energy Value Units
SCF Done: -1050.85112744 Eh
Zero-point correction 0.291524 Eh
Thermal correction to Energy 0.306993 Eh
Thermal correction to Enthalpy 0.307937 Eh
Thermal correction to Gibbs Free Energy 0.248629 Eh
Sum of electronic and zero-point Energies -1050.559603 Eh
Sum of electronic and thermal Energies -1050.544134 Eh
Sum of electronic and thermal Enthalpies -1050.543190 Eh
Sum of electronic and thermal Free Energies -1050.602498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4541 4.3890 0.5323 4.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5541 -109.6217 -110.8308 -5.0388 -1.6671 -1.0962

Report data Creative Commons License
This HTML file Creative Commons License