GENERAL INFO

Title: 000023729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15883
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: -758.354753467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8812 -0.6428 0.5041 5.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0589 -86.1880 -90.8370 -16.0937 13.0763 1.6306

JOB |

Energies

Energy Value Units
SCF Done: -758.354723831 Eh
Zero-point correction 0.184753 Eh
Thermal correction to Energy 0.199414 Eh
Thermal correction to Enthalpy 0.200359 Eh
Thermal correction to Gibbs Free Energy 0.140292 Eh
Sum of electronic and zero-point Energies -758.169971 Eh
Sum of electronic and thermal Energies -758.155310 Eh
Sum of electronic and thermal Enthalpies -758.154365 Eh
Sum of electronic and thermal Free Energies -758.214432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9078 0.3003 0.5187 5.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4145 -85.7093 -87.5997 20.7561 -0.1759 0.6539

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