GENERAL INFO

Title: 000220322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3
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: -721.323354109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6436 -1.0675 -0.0296 1.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3471 -91.3907 -89.1868 0.7194 2.9756 -0.0901

JOB |

Energies

Energy Value Units
SCF Done: -721.323371694 Eh
Zero-point correction 0.186094 Eh
Thermal correction to Energy 0.199799 Eh
Thermal correction to Enthalpy 0.200743 Eh
Thermal correction to Gibbs Free Energy 0.143609 Eh
Sum of electronic and zero-point Energies -721.137278 Eh
Sum of electronic and thermal Energies -721.123572 Eh
Sum of electronic and thermal Enthalpies -721.122628 Eh
Sum of electronic and thermal Free Energies -721.179762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5989 -1.0939 0.0009 1.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1718 -91.4292 -89.5179 1.8803 -0.0006 -0.0441

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