GENERAL INFO

Title: 000089097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -566.662220543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0134 1.2538 -0.0013 2.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4579 -53.0337 -62.8614 -6.2726 0.0045 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -566.662224673 Eh
Zero-point correction 0.120142 Eh
Thermal correction to Energy 0.129766 Eh
Thermal correction to Enthalpy 0.130711 Eh
Thermal correction to Gibbs Free Energy 0.084829 Eh
Sum of electronic and zero-point Energies -566.542083 Eh
Sum of electronic and thermal Energies -566.532458 Eh
Sum of electronic and thermal Enthalpies -566.531514 Eh
Sum of electronic and thermal Free Energies -566.577396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9948 -1.2832 0.0013 2.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2543 -53.1651 -62.8616 6.7681 -0.0045 0.0010

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