GENERAL INFO

Title: 000273026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O4
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: -928.971287938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5373 -0.8072 1.5169 8.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9036 -109.9669 -103.5344 6.8646 13.9942 6.6894

JOB |

Energies

Energy Value Units
SCF Done: -928.971257600 Eh
Zero-point correction 0.241888 Eh
Thermal correction to Energy 0.259079 Eh
Thermal correction to Enthalpy 0.260023 Eh
Thermal correction to Gibbs Free Energy 0.193834 Eh
Sum of electronic and zero-point Energies -928.729369 Eh
Sum of electronic and thermal Energies -928.712179 Eh
Sum of electronic and thermal Enthalpies -928.711235 Eh
Sum of electronic and thermal Free Energies -928.777423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4875 0.7028 -1.8161 8.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3125 -98.3149 -114.3641 -14.0813 1.5419 2.8761

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