GENERAL INFO

Title: 000283164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O2
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: -756.735316062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7784 2.5444 -0.7901 2.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1548 -87.7573 -92.4526 15.3717 -3.3673 0.1052

JOB |

Energies

Energy Value Units
SCF Done: -756.735352952 Eh
Zero-point correction 0.218919 Eh
Thermal correction to Energy 0.232284 Eh
Thermal correction to Enthalpy 0.233228 Eh
Thermal correction to Gibbs Free Energy 0.178291 Eh
Sum of electronic and zero-point Energies -756.516434 Eh
Sum of electronic and thermal Energies -756.503069 Eh
Sum of electronic and thermal Enthalpies -756.502125 Eh
Sum of electronic and thermal Free Energies -756.557062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5468 -2.7051 0.2913 2.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3807 -91.2726 -92.1881 -17.0547 0.1971 0.4355

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