GENERAL INFO

Title: 000200705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 O 1
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: -719.600293820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3970 2.4954 -1.7481 3.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3706 -94.3141 -94.6230 1.6923 0.4907 7.5607

JOB |

Energies

Energy Value Units
SCF Done: -719.600322071 Eh
Zero-point correction 0.214778 Eh
Thermal correction to Energy 0.229073 Eh
Thermal correction to Enthalpy 0.230017 Eh
Thermal correction to Gibbs Free Energy 0.171707 Eh
Sum of electronic and zero-point Energies -719.385544 Eh
Sum of electronic and thermal Energies -719.371249 Eh
Sum of electronic and thermal Enthalpies -719.370305 Eh
Sum of electronic and thermal Free Energies -719.428615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5136 2.9508 -0.0634 3.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3897 -101.0693 -87.6370 2.1769 1.2971 2.8413

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