GENERAL INFO

Title: 000215958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2S
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: -1123.86192654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6143 -1.6053 0.0447 1.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3805 -93.2404 -107.1639 -1.4369 0.1630 -0.4000

JOB |

Energies

Energy Value Units
SCF Done: -1123.86197346 Eh
Zero-point correction 0.266575 Eh
Thermal correction to Energy 0.282743 Eh
Thermal correction to Enthalpy 0.283687 Eh
Thermal correction to Gibbs Free Energy 0.222415 Eh
Sum of electronic and zero-point Energies -1123.595398 Eh
Sum of electronic and thermal Energies -1123.579230 Eh
Sum of electronic and thermal Enthalpies -1123.578286 Eh
Sum of electronic and thermal Free Energies -1123.639559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7906 -1.5267 -0.0060 1.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4307 -92.8047 -107.1772 0.4361 0.0936 -0.0237

Report data Creative Commons License
This HTML file Creative Commons License