GENERAL INFO

Title: 000161430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 3
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: -891.945946977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6800 0.0095 -1.9335 4.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3472 -94.3866 -112.1638 -8.3991 -3.1284 -5.7730

JOB |

Energies

Energy Value Units
SCF Done: -891.945957466 Eh
Zero-point correction 0.244841 Eh
Thermal correction to Energy 0.261045 Eh
Thermal correction to Enthalpy 0.261989 Eh
Thermal correction to Gibbs Free Energy 0.200669 Eh
Sum of electronic and zero-point Energies -891.701116 Eh
Sum of electronic and thermal Energies -891.684912 Eh
Sum of electronic and thermal Enthalpies -891.683968 Eh
Sum of electronic and thermal Free Energies -891.745288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7068 0.1753 1.8747 4.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2072 -93.6869 -112.0723 7.0044 -2.8920 5.4491

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