GENERAL INFO

Title: 000071016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 3
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: -721.393757364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4733 -1.7314 -1.4132 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9995 -86.7101 -93.7526 8.2106 -9.5006 0.0251

JOB |

Energies

Energy Value Units
SCF Done: -721.393743476 Eh
Zero-point correction 0.191305 Eh
Thermal correction to Energy 0.203779 Eh
Thermal correction to Enthalpy 0.204723 Eh
Thermal correction to Gibbs Free Energy 0.152117 Eh
Sum of electronic and zero-point Energies -721.202439 Eh
Sum of electronic and thermal Energies -721.189964 Eh
Sum of electronic and thermal Enthalpies -721.189020 Eh
Sum of electronic and thermal Free Energies -721.241626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5041 -1.6312 -1.4348 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5979 -86.8586 -93.4940 8.8150 -8.9886 0.3503

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