GENERAL INFO

Title: 000209340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 2 S 1
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: -1123.70202826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3833 -4.3754 -0.3297 4.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7995 -116.6375 -109.0270 1.0016 -0.0192 -0.3447

JOB |

Energies

Energy Value Units
SCF Done: -1123.70201183 Eh
Zero-point correction 0.260748 Eh
Thermal correction to Energy 0.276451 Eh
Thermal correction to Enthalpy 0.277395 Eh
Thermal correction to Gibbs Free Energy 0.216460 Eh
Sum of electronic and zero-point Energies -1123.441263 Eh
Sum of electronic and thermal Energies -1123.425561 Eh
Sum of electronic and thermal Enthalpies -1123.424616 Eh
Sum of electronic and thermal Free Energies -1123.485552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2635 4.4508 -0.0422 4.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1366 -115.2277 -109.0209 0.4583 0.0159 0.1867

Report data Creative Commons License
This HTML file Creative Commons License