GENERAL INFO

Title: 000227479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O
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: -620.314321573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3201 6.2891 0.1381 9.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8447 -83.2562 -77.3702 -10.2796 0.8777 -0.7406

JOB |

Energies

Energy Value Units
SCF Done: -620.314318571 Eh
Zero-point correction 0.167035 Eh
Thermal correction to Energy 0.178511 Eh
Thermal correction to Enthalpy 0.179455 Eh
Thermal correction to Gibbs Free Energy 0.129590 Eh
Sum of electronic and zero-point Energies -620.147283 Eh
Sum of electronic and thermal Energies -620.135808 Eh
Sum of electronic and thermal Enthalpies -620.134863 Eh
Sum of electronic and thermal Free Energies -620.184729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2012 -6.4217 -0.2470 9.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3070 -84.2910 -77.3534 9.8578 -1.2421 -0.8082

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