GENERAL INFO

Title: 000154698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97501
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: -566.594555888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1513 1.9474 -1.3222 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2261 -63.1330 -64.6808 -8.9653 -6.7712 -0.5630

JOB |

Energies

Energy Value Units
SCF Done: -566.594554088 Eh
Zero-point correction 0.117765 Eh
Thermal correction to Energy 0.127734 Eh
Thermal correction to Enthalpy 0.128679 Eh
Thermal correction to Gibbs Free Energy 0.081712 Eh
Sum of electronic and zero-point Energies -566.476789 Eh
Sum of electronic and thermal Energies -566.466820 Eh
Sum of electronic and thermal Enthalpies -566.465875 Eh
Sum of electronic and thermal Free Energies -566.512842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7067 2.0929 1.6962 3.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9540 -58.0386 -64.4981 7.7075 -3.9355 -1.2396

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