GENERAL INFO

Title: 000076901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -758.346567773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5217 3.5317 -2.8396 4.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2275 -90.2375 -91.7063 -5.1887 -1.7679 -0.9551

JOB |

Energies

Energy Value Units
SCF Done: -758.346569581 Eh
Zero-point correction 0.184514 Eh
Thermal correction to Energy 0.199082 Eh
Thermal correction to Enthalpy 0.200026 Eh
Thermal correction to Gibbs Free Energy 0.141590 Eh
Sum of electronic and zero-point Energies -758.162055 Eh
Sum of electronic and thermal Energies -758.147487 Eh
Sum of electronic and thermal Enthalpies -758.146543 Eh
Sum of electronic and thermal Free Energies -758.204980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2124 -4.2313 -1.6913 4.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7248 -90.5928 -91.9009 -2.8165 2.4102 0.9731

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