GENERAL INFO

Title: 000251773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154759
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: -622.506850928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1837 5.6332 -0.2768 5.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7324 -86.2516 -82.5975 -0.4439 -0.0166 0.2940

JOB |

Energies

Energy Value Units
SCF Done: -622.506856916 Eh
Zero-point correction 0.195578 Eh
Thermal correction to Energy 0.208618 Eh
Thermal correction to Enthalpy 0.209562 Eh
Thermal correction to Gibbs Free Energy 0.155805 Eh
Sum of electronic and zero-point Energies -622.311279 Eh
Sum of electronic and thermal Energies -622.298239 Eh
Sum of electronic and thermal Enthalpies -622.297295 Eh
Sum of electronic and thermal Free Energies -622.351052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0397 -5.6685 -0.0011 5.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7414 -87.2271 -82.5778 -0.1106 0.0203 -0.0427

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