GENERAL INFO

Title: 000262507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O2
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: -835.288862876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0156 1.2638 -0.1957 5.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0994 -112.1412 -104.6312 -1.4819 0.0379 2.0031

JOB |

Energies

Energy Value Units
SCF Done: -835.288865737 Eh
Zero-point correction 0.271524 Eh
Thermal correction to Energy 0.290008 Eh
Thermal correction to Enthalpy 0.290953 Eh
Thermal correction to Gibbs Free Energy 0.223295 Eh
Sum of electronic and zero-point Energies -835.017342 Eh
Sum of electronic and thermal Energies -834.998857 Eh
Sum of electronic and thermal Enthalpies -834.997913 Eh
Sum of electronic and thermal Free Energies -835.065570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0581 1.0173 0.4102 5.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1285 -112.6505 -104.0514 -1.0017 -0.9519 -0.3632

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