GENERAL INFO

Title: 000266205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N5O
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: -813.066344709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0588 -2.6065 -0.4790 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5497 -94.6272 -110.9433 -12.2013 -1.8119 3.0237

JOB |

Energies

Energy Value Units
SCF Done: -813.066348443 Eh
Zero-point correction 0.241502 Eh
Thermal correction to Energy 0.256959 Eh
Thermal correction to Enthalpy 0.257903 Eh
Thermal correction to Gibbs Free Energy 0.198089 Eh
Sum of electronic and zero-point Energies -812.824846 Eh
Sum of electronic and thermal Energies -812.809389 Eh
Sum of electronic and thermal Enthalpies -812.808445 Eh
Sum of electronic and thermal Free Energies -812.868260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1437 2.5807 0.0653 3.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2557 -93.4198 -111.4823 12.2847 -0.3306 -0.1208

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