GENERAL INFO

Title: 000106481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84443
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: -644.076005058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4558 6.8068 -0.1755 6.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0514 -84.2099 -79.6923 -6.2340 10.4435 1.1372

JOB |

Energies

Energy Value Units
SCF Done: -644.076016626 Eh
Zero-point correction 0.155069 Eh
Thermal correction to Energy 0.167156 Eh
Thermal correction to Enthalpy 0.168100 Eh
Thermal correction to Gibbs Free Energy 0.116446 Eh
Sum of electronic and zero-point Energies -643.920948 Eh
Sum of electronic and thermal Energies -643.908861 Eh
Sum of electronic and thermal Enthalpies -643.907917 Eh
Sum of electronic and thermal Free Energies -643.959571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4326 6.8100 0.2368 6.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5455 -85.0676 -78.2428 6.2175 12.3314 -0.6640

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