GENERAL INFO

Title: 000147398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 3
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: -661.165486772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2113 2.8211 3.7494 6.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6150 -82.1054 -77.6048 0.6148 -6.1374 2.8097

JOB |

Energies

Energy Value Units
SCF Done: -661.165491235 Eh
Zero-point correction 0.162187 Eh
Thermal correction to Energy 0.175033 Eh
Thermal correction to Enthalpy 0.175977 Eh
Thermal correction to Gibbs Free Energy 0.121786 Eh
Sum of electronic and zero-point Energies -661.003304 Eh
Sum of electronic and thermal Energies -660.990458 Eh
Sum of electronic and thermal Enthalpies -660.989514 Eh
Sum of electronic and thermal Free Energies -661.043705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0490 -4.8170 -3.5136 6.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6206 -79.8741 -78.3124 3.8965 2.8842 5.3334

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