GENERAL INFO

Title: 000006235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 2
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: -778.593091771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4484 -1.2783 1.1159 1.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7066 -110.7950 -97.2974 -5.0284 -4.1535 -5.4510

JOB |

Energies

Energy Value Units
SCF Done: -778.593097085 Eh
Zero-point correction 0.230240 Eh
Thermal correction to Energy 0.246128 Eh
Thermal correction to Enthalpy 0.247072 Eh
Thermal correction to Gibbs Free Energy 0.186898 Eh
Sum of electronic and zero-point Energies -778.362858 Eh
Sum of electronic and thermal Energies -778.346969 Eh
Sum of electronic and thermal Enthalpies -778.346025 Eh
Sum of electronic and thermal Free Energies -778.406199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5905 1.4134 0.8571 1.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6980 -106.9805 -99.7613 -7.4658 5.4945 7.2104

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