GENERAL INFO

Title: 000096885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 8 O 4
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: -1126.99889542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8916 -4.7275 -0.3261 10.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2738 -99.7462 -135.8312 33.7608 -3.2000 -15.3162

JOB |

Energies

Energy Value Units
SCF Done: -1126.99883604 Eh
Zero-point correction 0.267656 Eh
Thermal correction to Energy 0.289279 Eh
Thermal correction to Enthalpy 0.290223 Eh
Thermal correction to Gibbs Free Energy 0.215372 Eh
Sum of electronic and zero-point Energies -1126.731180 Eh
Sum of electronic and thermal Energies -1126.709557 Eh
Sum of electronic and thermal Enthalpies -1126.708613 Eh
Sum of electronic and thermal Free Energies -1126.783464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1794 9.9291 -1.2377 10.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7641 -88.5652 -139.4897 -28.2201 -8.4481 1.0668

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