GENERAL INFO

Title: 000295464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O6
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: -908.543630417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8766 -2.0462 1.9928 10.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9996 -123.7696 -98.6562 7.7490 -1.6906 6.0659

JOB |

Energies

Energy Value Units
SCF Done: -908.543632225 Eh
Zero-point correction 0.192261 Eh
Thermal correction to Energy 0.208423 Eh
Thermal correction to Enthalpy 0.209367 Eh
Thermal correction to Gibbs Free Energy 0.146791 Eh
Sum of electronic and zero-point Energies -908.351372 Eh
Sum of electronic and thermal Energies -908.335209 Eh
Sum of electronic and thermal Enthalpies -908.334265 Eh
Sum of electronic and thermal Free Energies -908.396841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0230 -4.7654 -1.2610 10.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5503 -119.7610 -97.4214 -14.6745 1.2370 2.3074

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