GENERAL INFO

Title: 000218452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O6
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: -1210.76248382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6893 0.6514 -1.0190 4.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0879 -141.0282 -142.0999 -15.5879 2.4331 3.2363

JOB |

Energies

Energy Value Units
SCF Done: -1210.76247132 Eh
Zero-point correction 0.276435 Eh
Thermal correction to Energy 0.299292 Eh
Thermal correction to Enthalpy 0.300236 Eh
Thermal correction to Gibbs Free Energy 0.220753 Eh
Sum of electronic and zero-point Energies -1210.486037 Eh
Sum of electronic and thermal Energies -1210.463179 Eh
Sum of electronic and thermal Enthalpies -1210.462235 Eh
Sum of electronic and thermal Free Energies -1210.541718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7048 -0.6826 -0.9225 4.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3963 -141.6585 -141.7474 -15.4462 -0.9622 -3.4759

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