GENERAL INFO

Title: 000173950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107445
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: -679.921062368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6326 0.3152 -1.3507 1.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6555 -76.5560 -75.9867 -0.0897 2.1425 2.9275

JOB |

Energies

Energy Value Units
SCF Done: -679.921071187 Eh
Zero-point correction 0.131044 Eh
Thermal correction to Energy 0.141767 Eh
Thermal correction to Enthalpy 0.142711 Eh
Thermal correction to Gibbs Free Energy 0.094616 Eh
Sum of electronic and zero-point Energies -679.790027 Eh
Sum of electronic and thermal Energies -679.779305 Eh
Sum of electronic and thermal Enthalpies -679.778360 Eh
Sum of electronic and thermal Free Energies -679.826455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4753 -0.0065 -1.4483 1.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1284 -75.2316 -77.5097 0.2098 2.6012 3.0251

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