GENERAL INFO

Title: 000267646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O5
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: -982.151881042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8461 -6.5213 2.0382 15.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5475 -111.1491 -101.1934 10.8961 8.5934 -6.1185

JOB |

Energies

Energy Value Units
SCF Done: -982.151878619 Eh
Zero-point correction 0.230141 Eh
Thermal correction to Energy 0.246936 Eh
Thermal correction to Enthalpy 0.247880 Eh
Thermal correction to Gibbs Free Energy 0.185531 Eh
Sum of electronic and zero-point Energies -981.921737 Eh
Sum of electronic and thermal Energies -981.904943 Eh
Sum of electronic and thermal Enthalpies -981.903999 Eh
Sum of electronic and thermal Free Energies -981.966347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8254 6.7284 1.4105 15.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6689 -110.9307 -102.3309 12.3264 -9.6059 6.9519

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