GENERAL INFO

Title: 000248922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150189
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: -814.711547436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7295 -0.9441 -0.9819 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7749 -96.8611 -101.2415 6.6213 -4.8029 -2.5227

JOB |

Energies

Energy Value Units
SCF Done: -814.711555464 Eh
Zero-point correction 0.212490 Eh
Thermal correction to Energy 0.227334 Eh
Thermal correction to Enthalpy 0.228278 Eh
Thermal correction to Gibbs Free Energy 0.169526 Eh
Sum of electronic and zero-point Energies -814.499065 Eh
Sum of electronic and thermal Energies -814.484222 Eh
Sum of electronic and thermal Enthalpies -814.483277 Eh
Sum of electronic and thermal Free Energies -814.542030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7354 -0.8315 1.0523 4.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1976 -96.3884 -101.7473 -6.9608 -3.9354 2.1929

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