GENERAL INFO

Title: 000293854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O3
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: -852.795353132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3910 -1.1134 -1.5806 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5188 -104.8534 -107.1952 -0.0342 -20.3822 -1.3534

JOB |

Energies

Energy Value Units
SCF Done: -852.795367582 Eh
Zero-point correction 0.219106 Eh
Thermal correction to Energy 0.234021 Eh
Thermal correction to Enthalpy 0.234965 Eh
Thermal correction to Gibbs Free Energy 0.175328 Eh
Sum of electronic and zero-point Energies -852.576261 Eh
Sum of electronic and thermal Energies -852.561347 Eh
Sum of electronic and thermal Enthalpies -852.560403 Eh
Sum of electronic and thermal Free Energies -852.620040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4199 1.0010 1.6473 1.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6861 -103.5700 -106.8876 -18.5052 -8.3641 -1.9000

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