GENERAL INFO

Title: 000221601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O5
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: -904.749729311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2860 -1.6165 1.2552 10.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3080 -99.9527 -96.3828 25.5951 -12.1683 -0.9701

JOB |

Energies

Energy Value Units
SCF Done: -904.749725142 Eh
Zero-point correction 0.192550 Eh
Thermal correction to Energy 0.209461 Eh
Thermal correction to Enthalpy 0.210405 Eh
Thermal correction to Gibbs Free Energy 0.144296 Eh
Sum of electronic and zero-point Energies -904.557175 Eh
Sum of electronic and thermal Energies -904.540264 Eh
Sum of electronic and thermal Enthalpies -904.539320 Eh
Sum of electronic and thermal Free Energies -904.605429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3030 -1.6582 1.0436 10.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4325 -100.3431 -96.6767 26.4922 -8.3639 -1.3577

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