GENERAL INFO

Title: 000294091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O4
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: -984.286068561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7318 0.4693 -0.0182 3.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6697 -100.2377 -119.3894 29.2331 0.0323 -0.0737

JOB |

Energies

Energy Value Units
SCF Done: -984.286067197 Eh
Zero-point correction 0.254406 Eh
Thermal correction to Energy 0.275487 Eh
Thermal correction to Enthalpy 0.276431 Eh
Thermal correction to Gibbs Free Energy 0.200069 Eh
Sum of electronic and zero-point Energies -984.031661 Eh
Sum of electronic and thermal Energies -984.010580 Eh
Sum of electronic and thermal Enthalpies -984.009636 Eh
Sum of electronic and thermal Free Energies -984.085998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7331 -0.4584 0.0182 3.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7915 -100.1668 -119.3895 -29.7264 -0.0917 -0.0330

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