GENERAL INFO

Title: 000258358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O6
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: -1095.29351289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8010 -2.3802 0.0710 3.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5703 -128.5338 -120.7385 2.9054 2.2705 -5.7746

JOB |

Energies

Energy Value Units
SCF Done: -1095.29346315 Eh
Zero-point correction 0.239234 Eh
Thermal correction to Energy 0.256554 Eh
Thermal correction to Enthalpy 0.257498 Eh
Thermal correction to Gibbs Free Energy 0.193007 Eh
Sum of electronic and zero-point Energies -1095.054229 Eh
Sum of electronic and thermal Energies -1095.036910 Eh
Sum of electronic and thermal Enthalpies -1095.035965 Eh
Sum of electronic and thermal Free Energies -1095.100456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9750 2.1256 0.3817 3.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7042 -128.9448 -119.4481 1.2071 -1.8944 4.6012

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