GENERAL INFO

Title: 000264308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O2
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: -794.807315599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8335 -2.3126 -1.5938 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8624 -110.5740 -103.1235 6.4436 -7.6038 1.0918

JOB |

Energies

Energy Value Units
SCF Done: -794.807355766 Eh
Zero-point correction 0.222082 Eh
Thermal correction to Energy 0.238846 Eh
Thermal correction to Enthalpy 0.239790 Eh
Thermal correction to Gibbs Free Energy 0.175016 Eh
Sum of electronic and zero-point Energies -794.585274 Eh
Sum of electronic and thermal Energies -794.568510 Eh
Sum of electronic and thermal Enthalpies -794.567566 Eh
Sum of electronic and thermal Free Energies -794.632340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8504 -2.0250 -1.9388 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8895 -111.0428 -102.6463 8.4825 -6.3750 -0.7000

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