GENERAL INFO

Title: 000281662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191774
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: -657.386477323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6532 -1.9561 -0.1460 5.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3617 -68.2931 -76.3491 2.3778 0.1712 0.1202

JOB |

Energies

Energy Value Units
SCF Done: -657.386473767 Eh
Zero-point correction 0.164896 Eh
Thermal correction to Energy 0.176574 Eh
Thermal correction to Enthalpy 0.177518 Eh
Thermal correction to Gibbs Free Energy 0.126383 Eh
Sum of electronic and zero-point Energies -657.221578 Eh
Sum of electronic and thermal Energies -657.209900 Eh
Sum of electronic and thermal Enthalpies -657.208955 Eh
Sum of electronic and thermal Free Energies -657.260091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6461 -1.9817 0.0069 5.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0331 -68.0999 -76.3468 -2.0624 0.0774 0.0229

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