GENERAL INFO

Title: 000247429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O3
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: -853.937953131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2835 -0.8644 -1.0388 2.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2552 -101.5368 -117.7224 0.6078 -12.7155 -1.7694

JOB |

Energies

Energy Value Units
SCF Done: -853.937961326 Eh
Zero-point correction 0.238875 Eh
Thermal correction to Energy 0.255145 Eh
Thermal correction to Enthalpy 0.256089 Eh
Thermal correction to Gibbs Free Energy 0.194611 Eh
Sum of electronic and zero-point Energies -853.699087 Eh
Sum of electronic and thermal Energies -853.682816 Eh
Sum of electronic and thermal Enthalpies -853.681872 Eh
Sum of electronic and thermal Free Energies -853.743350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2882 1.2297 -0.5402 2.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3670 -107.8159 -112.3377 -6.9982 8.4536 8.1946

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