GENERAL INFO

Title: 000292822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4
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: -758.373880301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8963 7.0470 0.2262 7.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4665 -99.5339 -87.7601 0.2758 0.0678 -0.4467

JOB |

Energies

Energy Value Units
SCF Done: -758.373883790 Eh
Zero-point correction 0.184991 Eh
Thermal correction to Energy 0.199290 Eh
Thermal correction to Enthalpy 0.200234 Eh
Thermal correction to Gibbs Free Energy 0.141723 Eh
Sum of electronic and zero-point Energies -758.188893 Eh
Sum of electronic and thermal Energies -758.174594 Eh
Sum of electronic and thermal Enthalpies -758.173650 Eh
Sum of electronic and thermal Free Energies -758.232160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9339 -7.0458 0.0038 7.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5810 -99.4520 -87.7439 -0.3327 0.0124 -0.0144

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