GENERAL INFO

Title: 000288034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO4S
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: -1139.03206911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5890 -1.3316 1.1434 6.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4479 -75.1495 -108.2606 -5.6915 6.7372 5.2935

JOB |

Energies

Energy Value Units
SCF Done: -1139.03206252 Eh
Zero-point correction 0.174915 Eh
Thermal correction to Energy 0.190174 Eh
Thermal correction to Enthalpy 0.191118 Eh
Thermal correction to Gibbs Free Energy 0.133171 Eh
Sum of electronic and zero-point Energies -1138.857147 Eh
Sum of electronic and thermal Energies -1138.841889 Eh
Sum of electronic and thermal Enthalpies -1138.840944 Eh
Sum of electronic and thermal Free Energies -1138.898891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6242 0.9465 1.3115 6.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5211 -74.3161 -108.9158 -3.9798 -6.8041 -4.0229

Report data Creative Commons License
This HTML file Creative Commons License