GENERAL INFO

Title: 000289123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NS
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: -918.289076145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6783 -2.2505 2.2860 3.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5304 -84.4228 -93.8867 4.8913 -5.4075 6.8648

JOB |

Energies

Energy Value Units
SCF Done: -918.289013918 Eh
Zero-point correction 0.241887 Eh
Thermal correction to Energy 0.254450 Eh
Thermal correction to Enthalpy 0.255395 Eh
Thermal correction to Gibbs Free Energy 0.202168 Eh
Sum of electronic and zero-point Energies -918.047127 Eh
Sum of electronic and thermal Energies -918.034564 Eh
Sum of electronic and thermal Enthalpies -918.033619 Eh
Sum of electronic and thermal Free Energies -918.086846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4075 2.4411 2.2725 3.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4708 -83.9438 -92.3680 4.6968 5.4868 -6.2017

Report data Creative Commons License
This HTML file Creative Commons License