GENERAL INFO

Title: 000049977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 4
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: -930.236623920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5740 -3.2144 0.3327 3.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0857 -105.5885 -116.3304 -0.2818 -2.9760 5.2830

JOB |

Energies

Energy Value Units
SCF Done: -930.236554516 Eh
Zero-point correction 0.262770 Eh
Thermal correction to Energy 0.281912 Eh
Thermal correction to Enthalpy 0.282857 Eh
Thermal correction to Gibbs Free Energy 0.211846 Eh
Sum of electronic and zero-point Energies -929.973784 Eh
Sum of electronic and thermal Energies -929.954642 Eh
Sum of electronic and thermal Enthalpies -929.953698 Eh
Sum of electronic and thermal Free Energies -930.024708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4933 3.2441 0.0757 3.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2222 -107.2844 -114.8776 0.0885 3.0675 6.3193

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