GENERAL INFO

Title: 000271749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O3
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: -855.124768146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7563 -11.2465 -3.8945 12.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7596 -128.3422 -106.8733 8.4782 1.9285 -5.0276

JOB |

Energies

Energy Value Units
SCF Done: -855.124694210 Eh
Zero-point correction 0.257562 Eh
Thermal correction to Energy 0.276678 Eh
Thermal correction to Enthalpy 0.277622 Eh
Thermal correction to Gibbs Free Energy 0.209239 Eh
Sum of electronic and zero-point Energies -854.867133 Eh
Sum of electronic and thermal Energies -854.848016 Eh
Sum of electronic and thermal Enthalpies -854.847072 Eh
Sum of electronic and thermal Free Energies -854.915455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5772 -12.1490 -1.2356 12.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7846 -130.7161 -105.7813 4.4748 2.0208 -0.7496

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