GENERAL INFO

Title: 000122047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92116
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: -645.221150077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4462 -0.4025 -1.4463 2.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1134 -69.5087 -77.8972 -8.3463 7.3328 0.3978

JOB |

Energies

Energy Value Units
SCF Done: -645.221156817 Eh
Zero-point correction 0.176055 Eh
Thermal correction to Energy 0.188746 Eh
Thermal correction to Enthalpy 0.189690 Eh
Thermal correction to Gibbs Free Energy 0.135589 Eh
Sum of electronic and zero-point Energies -645.045102 Eh
Sum of electronic and thermal Energies -645.032411 Eh
Sum of electronic and thermal Enthalpies -645.031467 Eh
Sum of electronic and thermal Free Energies -645.085568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4651 0.3630 1.4376 2.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6885 -69.8824 -77.8135 8.4136 -7.2306 0.4743

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