GENERAL INFO

Title: 000251903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O3
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: -814.540822255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2306 -5.6370 2.6093 9.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6932 -93.6575 -98.8035 -6.7272 3.3989 -1.9399

JOB |

Energies

Energy Value Units
SCF Done: -814.540893091 Eh
Zero-point correction 0.207969 Eh
Thermal correction to Energy 0.223341 Eh
Thermal correction to Enthalpy 0.224285 Eh
Thermal correction to Gibbs Free Energy 0.163133 Eh
Sum of electronic and zero-point Energies -814.332924 Eh
Sum of electronic and thermal Energies -814.317552 Eh
Sum of electronic and thermal Enthalpies -814.316608 Eh
Sum of electronic and thermal Free Energies -814.377760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2804 6.1532 -0.0057 9.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2131 -93.3248 -99.3354 7.4358 0.0991 -0.0051

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