GENERAL INFO

Title: 000278425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O5
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: -926.649042706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3737 -4.4788 -4.3258 8.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8496 -107.1135 -96.7967 -12.6634 0.7183 2.2904

JOB |

Energies

Energy Value Units
SCF Done: -926.649028736 Eh
Zero-point correction 0.207457 Eh
Thermal correction to Energy 0.225279 Eh
Thermal correction to Enthalpy 0.226223 Eh
Thermal correction to Gibbs Free Energy 0.159861 Eh
Sum of electronic and zero-point Energies -926.441572 Eh
Sum of electronic and thermal Energies -926.423750 Eh
Sum of electronic and thermal Enthalpies -926.422806 Eh
Sum of electronic and thermal Free Energies -926.489168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9004 6.4028 -1.8952 8.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6573 -96.2769 -109.3826 1.0984 -13.1205 1.2459

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