GENERAL INFO

Title: 000290336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O4
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: -643.132605975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3188 -0.6759 0.2117 3.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4575 -86.3895 -67.2057 7.1777 -1.3537 -1.9653

JOB |

Energies

Energy Value Units
SCF Done: -643.132618369 Eh
Zero-point correction 0.147341 Eh
Thermal correction to Energy 0.158796 Eh
Thermal correction to Enthalpy 0.159740 Eh
Thermal correction to Gibbs Free Energy 0.109483 Eh
Sum of electronic and zero-point Energies -642.985278 Eh
Sum of electronic and thermal Energies -642.973822 Eh
Sum of electronic and thermal Enthalpies -642.972878 Eh
Sum of electronic and thermal Free Energies -643.023136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2967 0.7663 0.2470 3.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5496 -86.6246 -67.3588 6.6834 1.2112 2.3053

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