GENERAL INFO

Title: 000215199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3S
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: -1141.33696740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8782 0.6792 -1.5546 1.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8479 -97.5386 -109.0577 -0.3779 -8.6981 0.1841

JOB |

Energies

Energy Value Units
SCF Done: -1141.33699711 Eh
Zero-point correction 0.205387 Eh
Thermal correction to Energy 0.221514 Eh
Thermal correction to Enthalpy 0.222459 Eh
Thermal correction to Gibbs Free Energy 0.160852 Eh
Sum of electronic and zero-point Energies -1141.131610 Eh
Sum of electronic and thermal Energies -1141.115483 Eh
Sum of electronic and thermal Enthalpies -1141.114538 Eh
Sum of electronic and thermal Free Energies -1141.176145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8607 0.7873 1.5128 1.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5316 -97.7855 -109.7909 -0.9667 -8.3251 -1.1619

Report data Creative Commons License
This HTML file Creative Commons License