GENERAL INFO

Title: 000262558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O7
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: -1077.06674144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5024 5.8475 -1.4796 8.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1818 -123.2574 -111.7147 -14.5621 7.0412 7.6068

JOB |

Energies

Energy Value Units
SCF Done: -1077.06670955 Eh
Zero-point correction 0.218770 Eh
Thermal correction to Energy 0.237650 Eh
Thermal correction to Enthalpy 0.238594 Eh
Thermal correction to Gibbs Free Energy 0.169349 Eh
Sum of electronic and zero-point Energies -1076.847939 Eh
Sum of electronic and thermal Energies -1076.829059 Eh
Sum of electronic and thermal Enthalpies -1076.828115 Eh
Sum of electronic and thermal Free Energies -1076.897361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3730 -6.0028 1.4187 8.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9103 -123.3715 -110.8546 13.7678 -5.4425 6.7225

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