GENERAL INFO

Title: 000069073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 5
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: -753.680251725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -6.2030 -1.3401 6.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8182 -75.1320 -79.4203 -0.0088 0.0001 -4.2878

JOB |

Energies

Energy Value Units
SCF Done: -753.680255435 Eh
Zero-point correction 0.109097 Eh
Thermal correction to Energy 0.120849 Eh
Thermal correction to Enthalpy 0.121793 Eh
Thermal correction to Gibbs Free Energy 0.070170 Eh
Sum of electronic and zero-point Energies -753.571158 Eh
Sum of electronic and thermal Energies -753.559406 Eh
Sum of electronic and thermal Enthalpies -753.558462 Eh
Sum of electronic and thermal Free Energies -753.610085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 6.1563 -1.5409 6.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8177 -74.6069 -79.7743 0.0004 -0.0009 4.2678

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