GENERAL INFO

Title: 000285153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5
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: -622.423595758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9269 5.6585 -1.8667 7.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3665 -80.8701 -82.1258 11.9020 -1.9890 4.8834

JOB |

Energies

Energy Value Units
SCF Done: -622.423585958 Eh
Zero-point correction 0.194988 Eh
Thermal correction to Energy 0.207666 Eh
Thermal correction to Enthalpy 0.208611 Eh
Thermal correction to Gibbs Free Energy 0.155132 Eh
Sum of electronic and zero-point Energies -622.228598 Eh
Sum of electronic and thermal Energies -622.215920 Eh
Sum of electronic and thermal Enthalpies -622.214975 Eh
Sum of electronic and thermal Free Energies -622.268454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8964 -6.4047 1.2292 7.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0235 -87.7414 -81.1852 -12.0752 0.2357 3.8916

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