GENERAL INFO

Title: 000257553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO6S
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: -1290.52918661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2592 0.4175 -3.4361 3.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8646 -96.4428 -111.1032 8.8286 -13.1612 3.3258

JOB |

Energies

Energy Value Units
SCF Done: -1290.52922011 Eh
Zero-point correction 0.203327 Eh
Thermal correction to Energy 0.221368 Eh
Thermal correction to Enthalpy 0.222312 Eh
Thermal correction to Gibbs Free Energy 0.155718 Eh
Sum of electronic and zero-point Energies -1290.325893 Eh
Sum of electronic and thermal Energies -1290.307852 Eh
Sum of electronic and thermal Enthalpies -1290.306908 Eh
Sum of electronic and thermal Free Energies -1290.373502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8000 0.2929 3.2000 3.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0529 -95.5478 -116.6716 -6.4354 -14.8835 -3.2114

Report data Creative Commons License
This HTML file Creative Commons License