GENERAL INFO

Title: 000069229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -645.152239654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2381 6.0321 -0.2524 7.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0525 -72.5778 -78.1515 -10.4057 -0.4895 0.0531

JOB |

Energies

Energy Value Units
SCF Done: -645.152259427 Eh
Zero-point correction 0.176032 Eh
Thermal correction to Energy 0.188285 Eh
Thermal correction to Enthalpy 0.189229 Eh
Thermal correction to Gibbs Free Energy 0.137385 Eh
Sum of electronic and zero-point Energies -644.976227 Eh
Sum of electronic and thermal Energies -644.963975 Eh
Sum of electronic and thermal Enthalpies -644.963030 Eh
Sum of electronic and thermal Free Energies -645.014875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0549 6.1618 0.0068 7.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7234 -73.0232 -78.1915 10.5605 -0.0167 0.0187

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