GENERAL INFO

Title: 000258810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O3
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: -604.807023670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0440 0.1848 1.6277 4.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7737 -54.6686 -74.3659 1.9873 6.1520 -2.4376

JOB |

Energies

Energy Value Units
SCF Done: -604.807014878 Eh
Zero-point correction 0.126592 Eh
Thermal correction to Energy 0.136983 Eh
Thermal correction to Enthalpy 0.137927 Eh
Thermal correction to Gibbs Free Energy 0.089871 Eh
Sum of electronic and zero-point Energies -604.680423 Eh
Sum of electronic and thermal Energies -604.670032 Eh
Sum of electronic and thermal Enthalpies -604.669088 Eh
Sum of electronic and thermal Free Energies -604.717144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0060 -0.4154 1.6785 4.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5344 -54.2834 -74.4945 0.8697 6.2526 -1.8120

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