GENERAL INFO

Title: 000211998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NS
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: -957.527453676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5645 1.9899 -0.3857 2.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5626 -93.4402 -101.2064 -1.7742 0.3551 0.7844

JOB |

Energies

Energy Value Units
SCF Done: -957.527437157 Eh
Zero-point correction 0.266007 Eh
Thermal correction to Energy 0.281606 Eh
Thermal correction to Enthalpy 0.282550 Eh
Thermal correction to Gibbs Free Energy 0.221852 Eh
Sum of electronic and zero-point Energies -957.261431 Eh
Sum of electronic and thermal Energies -957.245832 Eh
Sum of electronic and thermal Enthalpies -957.244887 Eh
Sum of electronic and thermal Free Energies -957.305585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8444 1.8888 0.3848 2.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1377 -92.3620 -101.2241 1.8773 0.3977 -0.7704

Report data Creative Commons License
This HTML file Creative Commons License