GENERAL INFO

Title: 000239941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O4
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: -927.800881757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3921 -1.5682 1.0960 6.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3064 -108.5451 -107.9950 24.4749 8.1940 -3.6879

JOB |

Energies

Energy Value Units
SCF Done: -927.800886716 Eh
Zero-point correction 0.220334 Eh
Thermal correction to Energy 0.237125 Eh
Thermal correction to Enthalpy 0.238070 Eh
Thermal correction to Gibbs Free Energy 0.172186 Eh
Sum of electronic and zero-point Energies -927.580552 Eh
Sum of electronic and thermal Energies -927.563761 Eh
Sum of electronic and thermal Enthalpies -927.562817 Eh
Sum of electronic and thermal Free Energies -927.628701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4771 -0.4765 -1.5294 6.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9781 -114.1705 -105.1828 -25.3311 -6.3791 0.3050

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