GENERAL INFO

Title: 000205664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3S
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: -1105.54556651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3383 3.6584 -2.5677 5.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4531 -103.3757 -109.8096 -8.9332 -29.7611 0.4729

JOB |

Energies

Energy Value Units
SCF Done: -1105.54553700 Eh
Zero-point correction 0.242053 Eh
Thermal correction to Energy 0.260056 Eh
Thermal correction to Enthalpy 0.261000 Eh
Thermal correction to Gibbs Free Energy 0.194750 Eh
Sum of electronic and zero-point Energies -1105.303484 Eh
Sum of electronic and thermal Energies -1105.285481 Eh
Sum of electronic and thermal Enthalpies -1105.284537 Eh
Sum of electronic and thermal Free Energies -1105.350787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2569 -3.2753 3.1018 5.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5786 -103.6829 -110.7163 13.6299 27.1948 -0.3533

Report data Creative Commons License
This HTML file Creative Commons License