GENERAL INFO

Title: 000067253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41404
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: -645.151791236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9082 3.2070 -0.5814 7.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7793 -65.4021 -78.0606 -7.5542 2.4141 -0.9824

JOB |

Energies

Energy Value Units
SCF Done: -645.151793544 Eh
Zero-point correction 0.176064 Eh
Thermal correction to Energy 0.188624 Eh
Thermal correction to Enthalpy 0.189568 Eh
Thermal correction to Gibbs Free Energy 0.137424 Eh
Sum of electronic and zero-point Energies -644.975729 Eh
Sum of electronic and thermal Energies -644.963170 Eh
Sum of electronic and thermal Enthalpies -644.962226 Eh
Sum of electronic and thermal Free Energies -645.014370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8277 3.4254 -0.0039 7.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0859 -65.9972 -78.0353 8.7425 -0.0628 -0.0578

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