GENERAL INFO

Title: 000234505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138137
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: -814.140426302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1439 -0.2812 2.9736 4.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8014 -110.2705 -106.5703 3.4180 4.5775 -0.2253

JOB |

Energies

Energy Value Units
SCF Done: -814.140380743 Eh
Zero-point correction 0.264896 Eh
Thermal correction to Energy 0.280100 Eh
Thermal correction to Enthalpy 0.281045 Eh
Thermal correction to Gibbs Free Energy 0.220100 Eh
Sum of electronic and zero-point Energies -813.875485 Eh
Sum of electronic and thermal Energies -813.860280 Eh
Sum of electronic and thermal Enthalpies -813.859336 Eh
Sum of electronic and thermal Free Energies -813.920281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2544 -0.8390 2.7411 4.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7983 -109.5581 -106.4598 5.2486 -3.9357 -1.6652

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