GENERAL INFO

Title: 000285131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N5
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: -697.375243595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5205 4.9991 -2.3366 7.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1911 -81.8639 -94.9828 17.2229 -6.8477 1.7261

JOB |

Energies

Energy Value Units
SCF Done: -697.375253290 Eh
Zero-point correction 0.186489 Eh
Thermal correction to Energy 0.198707 Eh
Thermal correction to Enthalpy 0.199651 Eh
Thermal correction to Gibbs Free Energy 0.147508 Eh
Sum of electronic and zero-point Energies -697.188764 Eh
Sum of electronic and thermal Energies -697.176546 Eh
Sum of electronic and thermal Enthalpies -697.175602 Eh
Sum of electronic and thermal Free Energies -697.227745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4272 5.1236 2.2847 7.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0799 -83.0522 -94.8886 -17.7369 -6.5282 -1.9741

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