GENERAL INFO

Title: 000256040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155925
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: -909.927116993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2875 1.3765 0.6168 5.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4037 -95.4080 -104.6352 10.2048 0.6726 -5.2897

JOB |

Energies

Energy Value Units
SCF Done: -909.927028239 Eh
Zero-point correction 0.218536 Eh
Thermal correction to Energy 0.234598 Eh
Thermal correction to Enthalpy 0.235542 Eh
Thermal correction to Gibbs Free Energy 0.174444 Eh
Sum of electronic and zero-point Energies -909.708492 Eh
Sum of electronic and thermal Energies -909.692430 Eh
Sum of electronic and thermal Enthalpies -909.691486 Eh
Sum of electronic and thermal Free Energies -909.752584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2241 -1.7123 -0.1162 5.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6360 -105.0720 -95.5935 7.4649 8.0223 3.5300

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