GENERAL INFO

Title: 000290272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O4
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: -683.508141439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 2.0832 -0.0219 2.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2760 -86.3454 -68.6774 -4.8687 -9.1863 5.7962

JOB |

Energies

Energy Value Units
SCF Done: -683.508163234 Eh
Zero-point correction 0.199619 Eh
Thermal correction to Energy 0.212268 Eh
Thermal correction to Enthalpy 0.213212 Eh
Thermal correction to Gibbs Free Energy 0.160822 Eh
Sum of electronic and zero-point Energies -683.308544 Eh
Sum of electronic and thermal Energies -683.295895 Eh
Sum of electronic and thermal Enthalpies -683.294951 Eh
Sum of electronic and thermal Free Energies -683.347341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2067 2.0391 -0.3763 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8399 -82.9471 -70.7805 -5.3092 -6.8474 9.3874

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