GENERAL INFO

Title: 000226588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O2
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: -774.003566372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2586 -6.8975 -0.7528 7.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1292 -103.3222 -86.5037 -22.9739 8.7724 -4.4815

JOB |

Energies

Energy Value Units
SCF Done: -774.003593102 Eh
Zero-point correction 0.230244 Eh
Thermal correction to Energy 0.245564 Eh
Thermal correction to Enthalpy 0.246509 Eh
Thermal correction to Gibbs Free Energy 0.186969 Eh
Sum of electronic and zero-point Energies -773.773349 Eh
Sum of electronic and thermal Energies -773.758029 Eh
Sum of electronic and thermal Enthalpies -773.757085 Eh
Sum of electronic and thermal Free Energies -773.816624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0898 -6.8030 1.5020 7.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9856 -104.2761 -87.7397 -21.0826 16.0250 2.7336

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