GENERAL INFO

Title: 000238643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145325
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: -855.076848417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8033 4.1911 1.6095 8.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2307 -107.0941 -100.2151 -10.0875 11.2093 3.6978

JOB |

Energies

Energy Value Units
SCF Done: -855.076824324 Eh
Zero-point correction 0.262430 Eh
Thermal correction to Energy 0.278085 Eh
Thermal correction to Enthalpy 0.279029 Eh
Thermal correction to Gibbs Free Energy 0.218694 Eh
Sum of electronic and zero-point Energies -854.814394 Eh
Sum of electronic and thermal Energies -854.798739 Eh
Sum of electronic and thermal Enthalpies -854.797795 Eh
Sum of electronic and thermal Free Energies -854.858130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6882 -2.6884 -3.8061 8.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7256 -104.1783 -100.0974 9.1535 1.1354 -4.1275

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