GENERAL INFO

Title: 000206006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O4
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: -830.784661444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0203 3.0622 -2.3640 4.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3062 -99.1202 -87.8703 29.9846 -1.5977 -1.5179

JOB |

Energies

Energy Value Units
SCF Done: -830.784620765 Eh
Zero-point correction 0.211299 Eh
Thermal correction to Energy 0.227641 Eh
Thermal correction to Enthalpy 0.228585 Eh
Thermal correction to Gibbs Free Energy 0.163692 Eh
Sum of electronic and zero-point Energies -830.573322 Eh
Sum of electronic and thermal Energies -830.556980 Eh
Sum of electronic and thermal Enthalpies -830.556036 Eh
Sum of electronic and thermal Free Energies -830.620929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2967 -2.6379 -2.6100 4.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1690 -97.2669 -87.8875 29.7712 5.4794 1.9716

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