GENERAL INFO

Title: 000256207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5O2
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: -657.354828345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8625 -5.7575 -0.9692 6.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9446 -76.0928 -76.5506 7.4326 -5.6426 -1.0116

JOB |

Energies

Energy Value Units
SCF Done: -657.354817364 Eh
Zero-point correction 0.165057 Eh
Thermal correction to Energy 0.177445 Eh
Thermal correction to Enthalpy 0.178389 Eh
Thermal correction to Gibbs Free Energy 0.126629 Eh
Sum of electronic and zero-point Energies -657.189760 Eh
Sum of electronic and thermal Energies -657.177372 Eh
Sum of electronic and thermal Enthalpies -657.176428 Eh
Sum of electronic and thermal Free Energies -657.228189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8477 5.1691 -0.8739 6.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4124 -74.0715 -77.8552 -6.9685 6.1687 -1.1971

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