GENERAL INFO

Title: 000253460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O5
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: -826.334869267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6983 1.6416 -3.2747 3.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0477 -77.2424 -91.2822 -8.7469 16.7740 3.3000

JOB |

Energies

Energy Value Units
SCF Done: -826.334867204 Eh
Zero-point correction 0.139201 Eh
Thermal correction to Energy 0.152541 Eh
Thermal correction to Enthalpy 0.153485 Eh
Thermal correction to Gibbs Free Energy 0.096131 Eh
Sum of electronic and zero-point Energies -826.195666 Eh
Sum of electronic and thermal Energies -826.182326 Eh
Sum of electronic and thermal Enthalpies -826.181382 Eh
Sum of electronic and thermal Free Energies -826.238736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4524 -3.6229 0.7587 3.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6622 -88.8033 -78.3886 19.7428 2.5566 -0.6915

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