GENERAL INFO

Title: 000234955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O4
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: -870.270253853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6449 -3.6961 -1.4703 4.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2900 -95.7038 -100.3709 -3.2099 -0.7099 1.0494

JOB |

Energies

Energy Value Units
SCF Done: -870.270225142 Eh
Zero-point correction 0.242428 Eh
Thermal correction to Energy 0.260089 Eh
Thermal correction to Enthalpy 0.261033 Eh
Thermal correction to Gibbs Free Energy 0.195527 Eh
Sum of electronic and zero-point Energies -870.027798 Eh
Sum of electronic and thermal Energies -870.010137 Eh
Sum of electronic and thermal Enthalpies -870.009192 Eh
Sum of electronic and thermal Free Energies -870.074699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9701 3.8263 0.0698 4.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3370 -95.0787 -100.3726 3.5353 -0.9073 -0.5150

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