GENERAL INFO

Title: 000240761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O3
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: -676.018077036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8113 4.3101 -1.4814 5.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8894 -77.7091 -77.1969 3.6680 -1.2576 1.6836

JOB |

Energies

Energy Value Units
SCF Done: -676.018080368 Eh
Zero-point correction 0.128174 Eh
Thermal correction to Energy 0.139773 Eh
Thermal correction to Enthalpy 0.140717 Eh
Thermal correction to Gibbs Free Energy 0.088315 Eh
Sum of electronic and zero-point Energies -675.889906 Eh
Sum of electronic and thermal Energies -675.878307 Eh
Sum of electronic and thermal Enthalpies -675.877363 Eh
Sum of electronic and thermal Free Energies -675.929765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6398 -4.3511 -1.6650 5.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1574 -78.0623 -77.3972 2.5576 0.9307 -1.8981

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