GENERAL INFO

Title: 000097001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 6 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: -1439.15295246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5537 -2.1072 3.1406 8.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6680 -151.6267 -119.1024 -3.0636 -1.1321 5.0546

JOB |

Energies

Energy Value Units
SCF Done: -1439.15297486 Eh
Zero-point correction 0.243657 Eh
Thermal correction to Energy 0.264881 Eh
Thermal correction to Enthalpy 0.265825 Eh
Thermal correction to Gibbs Free Energy 0.189871 Eh
Sum of electronic and zero-point Energies -1438.909318 Eh
Sum of electronic and thermal Energies -1438.888094 Eh
Sum of electronic and thermal Enthalpies -1438.887149 Eh
Sum of electronic and thermal Free Energies -1438.963104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5878 0.2349 -3.7040 8.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2291 -143.9758 -126.7994 2.4171 1.6598 15.4515

Report data Creative Commons License
This HTML file Creative Commons License