GENERAL INFO

Title: 000294687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O5
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: -925.773495551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8498 9.0543 -0.0028 10.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3520 -120.7409 -101.5280 -10.1095 -0.0115 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -925.773505563 Eh
Zero-point correction 0.191446 Eh
Thermal correction to Energy 0.207737 Eh
Thermal correction to Enthalpy 0.208681 Eh
Thermal correction to Gibbs Free Energy 0.146857 Eh
Sum of electronic and zero-point Energies -925.582060 Eh
Sum of electronic and thermal Energies -925.565769 Eh
Sum of electronic and thermal Enthalpies -925.564825 Eh
Sum of electronic and thermal Free Energies -925.626649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3932 -8.6794 -0.0028 10.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0486 -123.1814 -101.5276 -8.0352 0.0118 -0.0043

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