GENERAL INFO

Title: 000245707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NOS
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: -994.604660820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 1.0823 -1.3343 1.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1552 -94.8887 -98.4659 8.3761 8.4790 -4.0823

JOB |

Energies

Energy Value Units
SCF Done: -994.604651147 Eh
Zero-point correction 0.266646 Eh
Thermal correction to Energy 0.281828 Eh
Thermal correction to Enthalpy 0.282773 Eh
Thermal correction to Gibbs Free Energy 0.222659 Eh
Sum of electronic and zero-point Energies -994.338005 Eh
Sum of electronic and thermal Energies -994.322823 Eh
Sum of electronic and thermal Enthalpies -994.321879 Eh
Sum of electronic and thermal Free Energies -994.381992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7426 -0.9577 -1.3444 1.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3279 -97.5803 -97.7762 8.3551 -7.8547 5.0707

Report data Creative Commons License
This HTML file Creative Commons License