GENERAL INFO

Title: 000261570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169088
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: -909.947007054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4208 2.3480 2.0492 3.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8413 -100.3134 -96.2137 2.2900 -4.0127 3.7011

JOB |

Energies

Energy Value Units
SCF Done: -909.947002210 Eh
Zero-point correction 0.220657 Eh
Thermal correction to Energy 0.235651 Eh
Thermal correction to Enthalpy 0.236595 Eh
Thermal correction to Gibbs Free Energy 0.178042 Eh
Sum of electronic and zero-point Energies -909.726345 Eh
Sum of electronic and thermal Energies -909.711351 Eh
Sum of electronic and thermal Enthalpies -909.710407 Eh
Sum of electronic and thermal Free Energies -909.768961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4560 -2.5959 -1.7154 3.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6590 -99.0972 -97.1971 -2.2615 4.0882 4.3397

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