GENERAL INFO

Title: 000271349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172123
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: -855.021066831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7140 1.9368 -0.0029 5.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7853 -104.2952 -106.6671 -27.8794 0.3480 0.0421

JOB |

Energies

Energy Value Units
SCF Done: -855.021067157 Eh
Zero-point correction 0.257434 Eh
Thermal correction to Energy 0.274704 Eh
Thermal correction to Enthalpy 0.275648 Eh
Thermal correction to Gibbs Free Energy 0.210119 Eh
Sum of electronic and zero-point Energies -854.763633 Eh
Sum of electronic and thermal Energies -854.746363 Eh
Sum of electronic and thermal Enthalpies -854.745419 Eh
Sum of electronic and thermal Free Energies -854.810948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7241 -1.9120 -0.0114 5.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3984 -104.7511 -106.6659 27.4375 0.0121 0.0165

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