GENERAL INFO

Title: 000167821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 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: -1397.09155604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3890 -1.4285 -1.2305 10.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9634 -134.2735 -133.7329 -16.3284 -2.7911 -5.9669

JOB |

Energies

Energy Value Units
SCF Done: -1397.09153762 Eh
Zero-point correction 0.224508 Eh
Thermal correction to Energy 0.244049 Eh
Thermal correction to Enthalpy 0.244993 Eh
Thermal correction to Gibbs Free Energy 0.173884 Eh
Sum of electronic and zero-point Energies -1396.867029 Eh
Sum of electronic and thermal Energies -1396.847489 Eh
Sum of electronic and thermal Enthalpies -1396.846545 Eh
Sum of electronic and thermal Free Energies -1396.917654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4491 -1.1917 0.9379 10.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5815 -135.1260 -133.8128 17.0964 -2.0526 6.4741

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