GENERAL INFO

Title: 000145662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79178
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: -758.327037552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1893 -0.0699 1.0508 4.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0466 -94.1716 -83.7596 -6.3989 -1.9144 4.5962

JOB |

Energies

Energy Value Units
SCF Done: -758.327016493 Eh
Zero-point correction 0.184334 Eh
Thermal correction to Energy 0.198344 Eh
Thermal correction to Enthalpy 0.199288 Eh
Thermal correction to Gibbs Free Energy 0.142466 Eh
Sum of electronic and zero-point Energies -758.142683 Eh
Sum of electronic and thermal Energies -758.128673 Eh
Sum of electronic and thermal Enthalpies -758.127729 Eh
Sum of electronic and thermal Free Energies -758.184550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2904 0.1233 -0.4860 4.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7520 -94.3357 -83.7117 5.5155 -4.9326 -2.4198

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