GENERAL INFO

Title: 000011883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 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: -679.738307160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5168 1.5233 -0.0397 7.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4114 -71.9598 -82.6997 0.6992 0.2220 0.0486

JOB |

Energies

Energy Value Units
SCF Done: -679.738309072 Eh
Zero-point correction 0.126865 Eh
Thermal correction to Energy 0.137298 Eh
Thermal correction to Enthalpy 0.138242 Eh
Thermal correction to Gibbs Free Energy 0.089154 Eh
Sum of electronic and zero-point Energies -679.611444 Eh
Sum of electronic and thermal Energies -679.601011 Eh
Sum of electronic and thermal Enthalpies -679.600067 Eh
Sum of electronic and thermal Free Energies -679.649155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4777 -1.7045 0.0544 7.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1841 -71.9261 -82.6984 -0.5379 -0.2494 0.0596

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