GENERAL INFO

Title: 000248209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O3
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: -775.471837444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2247 0.0963 1.2242 1.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9288 -102.8248 -89.0063 2.2521 -4.3831 3.0043

JOB |

Energies

Energy Value Units
SCF Done: -775.471836707 Eh
Zero-point correction 0.184298 Eh
Thermal correction to Energy 0.197843 Eh
Thermal correction to Enthalpy 0.198787 Eh
Thermal correction to Gibbs Free Energy 0.142339 Eh
Sum of electronic and zero-point Energies -775.287539 Eh
Sum of electronic and thermal Energies -775.273994 Eh
Sum of electronic and thermal Enthalpies -775.273050 Eh
Sum of electronic and thermal Free Energies -775.329498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2635 -0.6102 -1.0570 1.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8662 -97.6855 -94.1797 0.4278 4.3433 7.7255

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