GENERAL INFO

Title: 000247575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O
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: -758.964547085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1640 -6.6884 -1.3395 7.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6109 -99.8721 -106.8209 -19.3139 -1.0480 -0.9237

JOB |

Energies

Energy Value Units
SCF Done: -758.964571049 Eh
Zero-point correction 0.246232 Eh
Thermal correction to Energy 0.262535 Eh
Thermal correction to Enthalpy 0.263479 Eh
Thermal correction to Gibbs Free Energy 0.202341 Eh
Sum of electronic and zero-point Energies -758.718339 Eh
Sum of electronic and thermal Energies -758.702036 Eh
Sum of electronic and thermal Enthalpies -758.701092 Eh
Sum of electronic and thermal Free Energies -758.762230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3308 -6.7162 0.0130 7.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8406 -100.0965 -106.2616 18.1768 -0.0608 -0.0225

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