GENERAL INFO

Title: 000042638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 6
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: -1057.03511072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6045 -1.3115 3.8232 7.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9120 -109.9486 -128.2817 1.5214 1.5946 0.3310

JOB |

Energies

Energy Value Units
SCF Done: -1057.03510577 Eh
Zero-point correction 0.227473 Eh
Thermal correction to Energy 0.247147 Eh
Thermal correction to Enthalpy 0.248091 Eh
Thermal correction to Gibbs Free Energy 0.177203 Eh
Sum of electronic and zero-point Energies -1056.807633 Eh
Sum of electronic and thermal Energies -1056.787958 Eh
Sum of electronic and thermal Enthalpies -1056.787014 Eh
Sum of electronic and thermal Free Energies -1056.857903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6200 1.3214 -3.7931 7.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5369 -109.9363 -128.5153 -1.3299 -0.9353 0.8309

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