GENERAL INFO

Title: 000211787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O3
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: -677.223107757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1825 -2.9536 -1.0294 3.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3713 -71.0029 -71.6632 13.2516 1.2660 3.4955

JOB |

Energies

Energy Value Units
SCF Done: -677.223086469 Eh
Zero-point correction 0.153153 Eh
Thermal correction to Energy 0.165156 Eh
Thermal correction to Enthalpy 0.166100 Eh
Thermal correction to Gibbs Free Energy 0.114323 Eh
Sum of electronic and zero-point Energies -677.069933 Eh
Sum of electronic and thermal Energies -677.057931 Eh
Sum of electronic and thermal Enthalpies -677.056986 Eh
Sum of electronic and thermal Free Energies -677.108763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4280 1.2947 1.0582 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6664 -65.6215 -71.3060 3.9617 1.1607 4.0564

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