GENERAL INFO

Title: 000021442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 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: -875.880587483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0321 -0.5089 0.0127 6.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2766 -81.1688 -71.4092 -5.4068 -0.0641 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -875.880618800 Eh
Zero-point correction 0.170570 Eh
Thermal correction to Energy 0.184274 Eh
Thermal correction to Enthalpy 0.185218 Eh
Thermal correction to Gibbs Free Energy 0.126792 Eh
Sum of electronic and zero-point Energies -875.710049 Eh
Sum of electronic and thermal Energies -875.696345 Eh
Sum of electronic and thermal Enthalpies -875.695400 Eh
Sum of electronic and thermal Free Energies -875.753826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0474 -0.2727 0.0021 6.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8836 -81.5713 -71.4091 -6.2014 -0.0190 0.0032

Report data Creative Commons License
This HTML file Creative Commons License