GENERAL INFO

Title: 000294335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O6
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: -909.932408050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9763 -2.4317 0.4231 3.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3435 -98.4226 -101.8067 -6.5378 1.6531 -5.1407

JOB |

Energies

Energy Value Units
SCF Done: -909.932415415 Eh
Zero-point correction 0.219462 Eh
Thermal correction to Energy 0.235418 Eh
Thermal correction to Enthalpy 0.236362 Eh
Thermal correction to Gibbs Free Energy 0.175544 Eh
Sum of electronic and zero-point Energies -909.712954 Eh
Sum of electronic and thermal Energies -909.696997 Eh
Sum of electronic and thermal Enthalpies -909.696053 Eh
Sum of electronic and thermal Free Energies -909.756871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8991 -2.4648 -0.5644 3.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1248 -95.2427 -104.6982 -6.3081 -0.6896 -2.0776

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