GENERAL INFO

Title: 000124812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 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: -1342.92668302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0887 9.2344 1.9389 9.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7266 -131.0969 -128.7151 -6.3146 -7.0908 -4.3506

JOB |

Energies

Energy Value Units
SCF Done: -1342.92667743 Eh
Zero-point correction 0.228875 Eh
Thermal correction to Energy 0.248919 Eh
Thermal correction to Enthalpy 0.249863 Eh
Thermal correction to Gibbs Free Energy 0.177757 Eh
Sum of electronic and zero-point Energies -1342.697803 Eh
Sum of electronic and thermal Energies -1342.677758 Eh
Sum of electronic and thermal Enthalpies -1342.676814 Eh
Sum of electronic and thermal Free Energies -1342.748920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8616 -9.3224 -1.8650 9.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2658 -130.7259 -128.3492 8.1061 8.0429 -3.8394

Report data Creative Commons License
This HTML file Creative Commons License