GENERAL INFO

Title: 000253724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O4
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: -962.307452846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3180 2.7043 -1.7518 8.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3325 -112.6801 -110.7275 -23.4921 -2.6296 4.3750

JOB |

Energies

Energy Value Units
SCF Done: -962.307396024 Eh
Zero-point correction 0.243988 Eh
Thermal correction to Energy 0.260487 Eh
Thermal correction to Enthalpy 0.261431 Eh
Thermal correction to Gibbs Free Energy 0.199239 Eh
Sum of electronic and zero-point Energies -962.063408 Eh
Sum of electronic and thermal Energies -962.046909 Eh
Sum of electronic and thermal Enthalpies -962.045965 Eh
Sum of electronic and thermal Free Energies -962.108157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5730 2.3455 -0.7636 8.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1431 -111.2802 -110.4400 -24.4172 -6.0953 2.7253

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