GENERAL INFO

Title: 000292276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O3
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: -893.150457960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2654 -1.5346 1.5334 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9461 -112.6743 -103.8460 8.4183 -7.4628 -2.8881

JOB |

Energies

Energy Value Units
SCF Done: -893.150470844 Eh
Zero-point correction 0.266451 Eh
Thermal correction to Energy 0.284342 Eh
Thermal correction to Enthalpy 0.285286 Eh
Thermal correction to Gibbs Free Energy 0.220282 Eh
Sum of electronic and zero-point Energies -892.884020 Eh
Sum of electronic and thermal Energies -892.866129 Eh
Sum of electronic and thermal Enthalpies -892.865185 Eh
Sum of electronic and thermal Free Energies -892.930189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3569 1.0790 1.8176 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4497 -113.4011 -104.6025 6.3129 8.4309 -0.4475

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