GENERAL INFO

Title: 000235123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137715
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: -758.374840589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3480 0.7116 -0.0016 5.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1889 -87.9987 -87.5589 17.1260 -0.0078 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -758.374838509 Eh
Zero-point correction 0.186077 Eh
Thermal correction to Energy 0.200342 Eh
Thermal correction to Enthalpy 0.201286 Eh
Thermal correction to Gibbs Free Energy 0.141984 Eh
Sum of electronic and zero-point Energies -758.188761 Eh
Sum of electronic and thermal Energies -758.174496 Eh
Sum of electronic and thermal Enthalpies -758.173552 Eh
Sum of electronic and thermal Free Energies -758.232855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3412 0.7616 -0.0009 5.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4713 -88.2587 -87.5590 17.0652 -0.0038 0.0015

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