GENERAL INFO

Title: 000272548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O3
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: -815.839601534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7260 -3.3070 0.2376 3.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3073 -101.8294 -100.2396 8.1237 26.4340 1.4330

JOB |

Energies

Energy Value Units
SCF Done: -815.839628110 Eh
Zero-point correction 0.232380 Eh
Thermal correction to Energy 0.247564 Eh
Thermal correction to Enthalpy 0.248508 Eh
Thermal correction to Gibbs Free Energy 0.188841 Eh
Sum of electronic and zero-point Energies -815.607248 Eh
Sum of electronic and thermal Energies -815.592064 Eh
Sum of electronic and thermal Enthalpies -815.591120 Eh
Sum of electronic and thermal Free Energies -815.650787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4707 2.3323 -2.5231 3.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1247 -95.6828 -103.8378 -24.8163 -13.0580 2.0014

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