GENERAL INFO

Title: 000228091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4
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: -797.526304141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6000 0.2280 0.6432 1.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8507 -89.4450 -92.2666 -0.4013 8.5984 -1.9204

JOB |

Energies

Energy Value Units
SCF Done: -797.526316798 Eh
Zero-point correction 0.212133 Eh
Thermal correction to Energy 0.227467 Eh
Thermal correction to Enthalpy 0.228411 Eh
Thermal correction to Gibbs Free Energy 0.168111 Eh
Sum of electronic and zero-point Energies -797.314184 Eh
Sum of electronic and thermal Energies -797.298850 Eh
Sum of electronic and thermal Enthalpies -797.297906 Eh
Sum of electronic and thermal Free Energies -797.358205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5974 0.3106 0.6123 1.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2525 -90.0517 -91.5966 1.2255 8.0727 -2.2803

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