GENERAL INFO

Title: 000251395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O2
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: -775.214737702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9507 4.1134 1.7218 7.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1039 -100.0165 -99.1484 7.3818 4.1492 -2.4838

JOB |

Energies

Energy Value Units
SCF Done: -775.214725946 Eh
Zero-point correction 0.250385 Eh
Thermal correction to Energy 0.266926 Eh
Thermal correction to Enthalpy 0.267870 Eh
Thermal correction to Gibbs Free Energy 0.204906 Eh
Sum of electronic and zero-point Energies -774.964341 Eh
Sum of electronic and thermal Energies -774.947800 Eh
Sum of electronic and thermal Enthalpies -774.946856 Eh
Sum of electronic and thermal Free Energies -775.009820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0462 3.6820 2.2768 7.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9606 -102.8582 -97.7230 -6.8496 -2.5739 -1.9712

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