GENERAL INFO

Title: 000223589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131681
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: -758.462135924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1438 -1.0093 1.1639 6.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4887 -68.4123 -91.6377 -8.7909 2.6929 -0.6333

JOB |

Energies

Energy Value Units
SCF Done: -758.462135496 Eh
Zero-point correction 0.187151 Eh
Thermal correction to Energy 0.201205 Eh
Thermal correction to Enthalpy 0.202149 Eh
Thermal correction to Gibbs Free Energy 0.145174 Eh
Sum of electronic and zero-point Energies -758.274985 Eh
Sum of electronic and thermal Energies -758.260930 Eh
Sum of electronic and thermal Enthalpies -758.259986 Eh
Sum of electronic and thermal Free Energies -758.316962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6443 -2.5517 -1.3219 6.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2765 -82.1571 -91.4012 11.6256 -2.1456 1.5915

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