GENERAL INFO

Title: 000137387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 4 S 1
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: -1156.42454020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7436 0.1116 1.4860 4.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6255 -104.8210 -101.7454 2.0034 -9.1190 -1.1282

JOB |

Energies

Energy Value Units
SCF Done: -1156.42452252 Eh
Zero-point correction 0.184650 Eh
Thermal correction to Energy 0.200815 Eh
Thermal correction to Enthalpy 0.201759 Eh
Thermal correction to Gibbs Free Energy 0.138575 Eh
Sum of electronic and zero-point Energies -1156.239873 Eh
Sum of electronic and thermal Energies -1156.223708 Eh
Sum of electronic and thermal Enthalpies -1156.222764 Eh
Sum of electronic and thermal Free Energies -1156.285947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6628 -0.6533 1.5986 4.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2028 -104.9010 -101.1013 -1.1373 9.2653 -0.0432

Report data Creative Commons License
This HTML file Creative Commons License