GENERAL INFO

Title: 000215697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3S
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: -1120.36387374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6019 -3.5888 -2.7008 7.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6475 -104.9079 -103.7401 -14.5523 17.0087 0.6561

JOB |

Energies

Energy Value Units
SCF Done: -1120.36387936 Eh
Zero-point correction 0.210655 Eh
Thermal correction to Energy 0.226426 Eh
Thermal correction to Enthalpy 0.227370 Eh
Thermal correction to Gibbs Free Energy 0.166113 Eh
Sum of electronic and zero-point Energies -1120.153224 Eh
Sum of electronic and thermal Energies -1120.137454 Eh
Sum of electronic and thermal Enthalpies -1120.136509 Eh
Sum of electronic and thermal Free Energies -1120.197766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5816 -3.5283 2.8202 7.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6219 -105.2642 -104.4381 15.6047 16.1072 -0.7310

Report data Creative Commons License
This HTML file Creative Commons License