GENERAL INFO

Title: 000219591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O4
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: -946.127825509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2420 -2.2823 0.0682 9.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6721 -122.5256 -111.5757 3.8373 -1.4100 4.2949

JOB |

Energies

Energy Value Units
SCF Done: -946.127776307 Eh
Zero-point correction 0.249730 Eh
Thermal correction to Energy 0.268394 Eh
Thermal correction to Enthalpy 0.269338 Eh
Thermal correction to Gibbs Free Energy 0.201187 Eh
Sum of electronic and zero-point Energies -945.878047 Eh
Sum of electronic and thermal Energies -945.859382 Eh
Sum of electronic and thermal Enthalpies -945.858438 Eh
Sum of electronic and thermal Free Energies -945.926589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2750 -2.1131 0.3712 9.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2411 -123.5379 -110.5233 4.1380 -0.4563 2.2875

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