GENERAL INFO

Title: 000193131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 3 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: -1162.20377427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4334 3.9608 -1.9758 6.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4314 -102.2881 -113.7011 18.7513 -8.6525 -2.7437

JOB |

Energies

Energy Value Units
SCF Done: -1162.20381065 Eh
Zero-point correction 0.286166 Eh
Thermal correction to Energy 0.304229 Eh
Thermal correction to Enthalpy 0.305173 Eh
Thermal correction to Gibbs Free Energy 0.237069 Eh
Sum of electronic and zero-point Energies -1161.917644 Eh
Sum of electronic and thermal Energies -1161.899582 Eh
Sum of electronic and thermal Enthalpies -1161.898637 Eh
Sum of electronic and thermal Free Energies -1161.966742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3666 -3.7851 -2.4184 6.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7003 -104.5011 -112.3553 18.4337 10.4994 4.0233

Report data Creative Commons License
This HTML file Creative Commons License