GENERAL INFO

Title: 000192271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -1288.78709585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6021 -2.6315 1.5630 3.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5403 -111.1373 -118.0374 -20.1929 -3.6088 -5.8650

JOB |

Energies

Energy Value Units
SCF Done: -1288.78703189 Eh
Zero-point correction 0.234941 Eh
Thermal correction to Energy 0.253466 Eh
Thermal correction to Enthalpy 0.254410 Eh
Thermal correction to Gibbs Free Energy 0.186029 Eh
Sum of electronic and zero-point Energies -1288.552091 Eh
Sum of electronic and thermal Energies -1288.533566 Eh
Sum of electronic and thermal Enthalpies -1288.532621 Eh
Sum of electronic and thermal Free Energies -1288.601002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5662 3.0526 0.4029 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1857 -107.2232 -120.4620 -15.5669 9.5717 1.1448

Report data Creative Commons License
This HTML file Creative Commons License