GENERAL INFO

Title: 000234602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O5
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: -795.563266117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4364 3.8659 0.8211 4.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4765 -104.3833 -86.0834 14.5032 2.3308 -5.2551

JOB |

Energies

Energy Value Units
SCF Done: -795.563289489 Eh
Zero-point correction 0.184268 Eh
Thermal correction to Energy 0.199797 Eh
Thermal correction to Enthalpy 0.200741 Eh
Thermal correction to Gibbs Free Energy 0.139202 Eh
Sum of electronic and zero-point Energies -795.379021 Eh
Sum of electronic and thermal Energies -795.363492 Eh
Sum of electronic and thermal Enthalpies -795.362548 Eh
Sum of electronic and thermal Free Energies -795.424088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2525 -4.4693 0.1147 4.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3227 -110.5731 -84.8396 0.5600 0.2939 1.4264

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