GENERAL INFO

Title: 000292212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181285
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: -797.598089582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4058 -4.2795 -3.3408 5.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4067 -91.8802 -92.4599 17.9313 10.1558 -0.3388

JOB |

Energies

Energy Value Units
SCF Done: -797.598077076 Eh
Zero-point correction 0.214269 Eh
Thermal correction to Energy 0.229407 Eh
Thermal correction to Enthalpy 0.230351 Eh
Thermal correction to Gibbs Free Energy 0.170577 Eh
Sum of electronic and zero-point Energies -797.383808 Eh
Sum of electronic and thermal Energies -797.368670 Eh
Sum of electronic and thermal Enthalpies -797.367726 Eh
Sum of electronic and thermal Free Energies -797.427500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4478 5.2280 1.3936 5.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0724 -91.2222 -92.7878 -19.4969 -4.1485 -1.8265

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