GENERAL INFO

Title: 000282254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O2S
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: -1164.10907040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2515 0.9522 5.1404 5.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0932 -108.0062 -124.8633 2.5162 -20.1201 -0.0512

JOB |

Energies

Energy Value Units
SCF Done: -1164.10905495 Eh
Zero-point correction 0.307323 Eh
Thermal correction to Energy 0.328648 Eh
Thermal correction to Enthalpy 0.329592 Eh
Thermal correction to Gibbs Free Energy 0.254587 Eh
Sum of electronic and zero-point Energies -1163.801732 Eh
Sum of electronic and thermal Energies -1163.780407 Eh
Sum of electronic and thermal Enthalpies -1163.779463 Eh
Sum of electronic and thermal Free Energies -1163.854468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 1.2705 -5.0750 5.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5992 -108.2415 -124.7841 -1.9553 -18.1226 2.0619

Report data Creative Commons License
This HTML file Creative Commons License