GENERAL INFO

Title: 000284174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O7
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: -1132.22321885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4534 0.6718 -2.9490 5.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8215 -146.0982 -117.3590 5.5988 -12.7564 3.2022

JOB |

Energies

Energy Value Units
SCF Done: -1132.22324502 Eh
Zero-point correction 0.234173 Eh
Thermal correction to Energy 0.254472 Eh
Thermal correction to Enthalpy 0.255416 Eh
Thermal correction to Gibbs Free Energy 0.184035 Eh
Sum of electronic and zero-point Energies -1131.989072 Eh
Sum of electronic and thermal Energies -1131.968773 Eh
Sum of electronic and thermal Enthalpies -1131.967829 Eh
Sum of electronic and thermal Free Energies -1132.039210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8075 -0.7416 2.3067 5.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0472 -147.8045 -119.8724 -7.8751 13.7590 -0.4526

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