GENERAL INFO

Title: 000251389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O4
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: -697.102835292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4261 2.3205 0.4817 6.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7050 -77.2192 -72.3906 9.3271 -1.3240 0.2338

JOB |

Energies

Energy Value Units
SCF Done: -697.102847063 Eh
Zero-point correction 0.140857 Eh
Thermal correction to Energy 0.152812 Eh
Thermal correction to Enthalpy 0.153756 Eh
Thermal correction to Gibbs Free Energy 0.100428 Eh
Sum of electronic and zero-point Energies -696.961990 Eh
Sum of electronic and thermal Energies -696.950035 Eh
Sum of electronic and thermal Enthalpies -696.949091 Eh
Sum of electronic and thermal Free Energies -697.002419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4932 -2.1093 -0.5490 6.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7221 -78.0138 -72.3851 -9.4922 1.2442 0.2496

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