GENERAL INFO

Title: 000272460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O4
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: -945.018536580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4359 -2.9749 -0.2707 8.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3672 -113.2244 -110.1993 -1.3507 1.5078 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -945.018509755 Eh
Zero-point correction 0.229864 Eh
Thermal correction to Energy 0.246994 Eh
Thermal correction to Enthalpy 0.247939 Eh
Thermal correction to Gibbs Free Energy 0.182762 Eh
Sum of electronic and zero-point Energies -944.788646 Eh
Sum of electronic and thermal Energies -944.771515 Eh
Sum of electronic and thermal Enthalpies -944.770571 Eh
Sum of electronic and thermal Free Energies -944.835747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4759 -2.7991 -0.6427 8.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5732 -113.1992 -110.2044 -1.5038 1.2697 0.0054

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