GENERAL INFO

Title: 000095785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -643.966007565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0579 -5.8262 0.0876 6.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0373 -74.6605 -75.6599 19.6884 0.1330 0.3741

JOB |

Energies

Energy Value Units
SCF Done: -643.966007872 Eh
Zero-point correction 0.153941 Eh
Thermal correction to Energy 0.165167 Eh
Thermal correction to Enthalpy 0.166111 Eh
Thermal correction to Gibbs Free Energy 0.115290 Eh
Sum of electronic and zero-point Energies -643.812067 Eh
Sum of electronic and thermal Energies -643.800841 Eh
Sum of electronic and thermal Enthalpies -643.799896 Eh
Sum of electronic and thermal Free Energies -643.850718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9614 -5.8567 0.1962 6.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1460 -75.8130 -75.6817 -19.2872 0.9319 0.3030

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