GENERAL INFO

Title: 000002600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145
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: -778.733417033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2570 -0.0754 0.5411 10.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0300 -103.8101 -97.8800 -11.6399 -4.4551 -1.2579

JOB |

Energies

Energy Value Units
SCF Done: -778.733418017 Eh
Zero-point correction 0.233493 Eh
Thermal correction to Energy 0.249383 Eh
Thermal correction to Enthalpy 0.250327 Eh
Thermal correction to Gibbs Free Energy 0.188982 Eh
Sum of electronic and zero-point Energies -778.499925 Eh
Sum of electronic and thermal Energies -778.484035 Eh
Sum of electronic and thermal Enthalpies -778.483091 Eh
Sum of electronic and thermal Free Energies -778.544436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0861 1.8432 0.6127 10.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8126 -99.7132 -97.8525 -9.9627 -4.8023 -0.4214

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