GENERAL INFO

Title: 000248824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150273
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: -657.375992097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 1.8786 0.2311 1.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7464 -90.3673 -76.3691 -0.0115 -0.0027 -1.7125

JOB |

Energies

Energy Value Units
SCF Done: -657.375987872 Eh
Zero-point correction 0.165162 Eh
Thermal correction to Energy 0.177569 Eh
Thermal correction to Enthalpy 0.178513 Eh
Thermal correction to Gibbs Free Energy 0.125811 Eh
Sum of electronic and zero-point Energies -657.210826 Eh
Sum of electronic and thermal Energies -657.198419 Eh
Sum of electronic and thermal Enthalpies -657.197474 Eh
Sum of electronic and thermal Free Energies -657.250177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.8921 0.0224 1.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7472 -90.2051 -76.1609 0.0004 0.0001 0.0214

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