GENERAL INFO

Title: 000294406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3S
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: -1066.40689487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6400 -6.7173 0.4246 7.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3153 -94.1577 -97.3806 -9.0907 -5.9253 -2.3645

JOB |

Energies

Energy Value Units
SCF Done: -1066.40689631 Eh
Zero-point correction 0.214541 Eh
Thermal correction to Energy 0.230631 Eh
Thermal correction to Enthalpy 0.231576 Eh
Thermal correction to Gibbs Free Energy 0.169574 Eh
Sum of electronic and zero-point Energies -1066.192355 Eh
Sum of electronic and thermal Energies -1066.176265 Eh
Sum of electronic and thermal Enthalpies -1066.175321 Eh
Sum of electronic and thermal Free Energies -1066.237322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2100 6.4773 -0.0997 7.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3608 -91.2699 -97.4928 -6.2597 6.5654 0.4235

Report data Creative Commons License
This HTML file Creative Commons License