GENERAL INFO

Title: 000136407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 3 O 4
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: -695.777859414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4435 0.9849 -0.0010 9.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7006 -70.2626 -84.0683 1.8751 0.0063 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -695.777861251 Eh
Zero-point correction 0.116516 Eh
Thermal correction to Energy 0.126516 Eh
Thermal correction to Enthalpy 0.127461 Eh
Thermal correction to Gibbs Free Energy 0.080669 Eh
Sum of electronic and zero-point Energies -695.661345 Eh
Sum of electronic and thermal Energies -695.651345 Eh
Sum of electronic and thermal Enthalpies -695.650401 Eh
Sum of electronic and thermal Free Energies -695.697192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4190 -1.1974 -0.0010 9.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4376 -70.2945 -84.0682 1.4795 -0.0062 -0.0041

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