GENERAL INFO

Title: 000151052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 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: -775.657615866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6898 -4.2995 3.5185 5.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6326 -93.8589 -88.3120 -3.0522 1.2883 3.8060

JOB |

Energies

Energy Value Units
SCF Done: -775.657615045 Eh
Zero-point correction 0.196497 Eh
Thermal correction to Energy 0.211664 Eh
Thermal correction to Enthalpy 0.212609 Eh
Thermal correction to Gibbs Free Energy 0.151137 Eh
Sum of electronic and zero-point Energies -775.461118 Eh
Sum of electronic and thermal Energies -775.445951 Eh
Sum of electronic and thermal Enthalpies -775.445006 Eh
Sum of electronic and thermal Free Energies -775.506478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0112 -4.3385 3.3904 5.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2320 -95.0025 -88.3694 -1.9488 0.8837 4.1388

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