GENERAL INFO

Title: 000262690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O5S
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: -1232.76850814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1426 0.8625 -0.4683 4.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8431 -116.7273 -105.5616 -0.7790 -1.1105 -2.3585

JOB |

Energies

Energy Value Units
SCF Done: -1232.76852815 Eh
Zero-point correction 0.215956 Eh
Thermal correction to Energy 0.232484 Eh
Thermal correction to Enthalpy 0.233428 Eh
Thermal correction to Gibbs Free Energy 0.170689 Eh
Sum of electronic and zero-point Energies -1232.552572 Eh
Sum of electronic and thermal Energies -1232.536044 Eh
Sum of electronic and thermal Enthalpies -1232.535100 Eh
Sum of electronic and thermal Free Energies -1232.597839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1501 -0.7910 -0.5237 4.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0255 -117.0829 -105.2269 -1.0133 1.0153 1.1233

Report data Creative Commons License
This HTML file Creative Commons License