GENERAL INFO

Title: 000217876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5O
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: -814.124046017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7581 2.0530 -0.8930 6.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6593 -99.9625 -109.5107 15.1440 0.8276 4.8718

JOB |

Energies

Energy Value Units
SCF Done: -814.124052974 Eh
Zero-point correction 0.262755 Eh
Thermal correction to Energy 0.279645 Eh
Thermal correction to Enthalpy 0.280589 Eh
Thermal correction to Gibbs Free Energy 0.215822 Eh
Sum of electronic and zero-point Energies -813.861298 Eh
Sum of electronic and thermal Energies -813.844408 Eh
Sum of electronic and thermal Enthalpies -813.843464 Eh
Sum of electronic and thermal Free Energies -813.908231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7815 1.9220 1.0234 6.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4737 -100.0415 -109.8722 -14.5122 -0.0411 -4.2992

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