GENERAL INFO

Title: 000097990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 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: -840.982348924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1042 -1.3082 1.1523 2.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9499 -79.2340 -81.5091 1.7063 -2.1713 7.4853

JOB |

Energies

Energy Value Units
SCF Done: -840.982303637 Eh
Zero-point correction 0.208077 Eh
Thermal correction to Energy 0.219042 Eh
Thermal correction to Enthalpy 0.219986 Eh
Thermal correction to Gibbs Free Energy 0.170553 Eh
Sum of electronic and zero-point Energies -840.774227 Eh
Sum of electronic and thermal Energies -840.763262 Eh
Sum of electronic and thermal Enthalpies -840.762317 Eh
Sum of electronic and thermal Free Energies -840.811751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0580 1.6407 0.6706 2.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6801 -86.4916 -73.7488 -3.0023 -0.5285 -3.6149

Report data Creative Commons License
This HTML file Creative Commons License