GENERAL INFO

Title: 000133521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 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: -883.834332779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4488 -4.4727 -2.7947 16.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4354 -81.3757 -94.5597 1.9678 -2.2468 -5.8842

JOB |

Energies

Energy Value Units
SCF Done: -883.834314225 Eh
Zero-point correction 0.185869 Eh
Thermal correction to Energy 0.201088 Eh
Thermal correction to Enthalpy 0.202032 Eh
Thermal correction to Gibbs Free Energy 0.142740 Eh
Sum of electronic and zero-point Energies -883.648445 Eh
Sum of electronic and thermal Energies -883.633226 Eh
Sum of electronic and thermal Enthalpies -883.632282 Eh
Sum of electronic and thermal Free Energies -883.691574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0500 1.6770 -2.4622 16.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2332 -79.5454 -98.4086 -0.5231 -0.1951 2.2532

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