GENERAL INFO

Title: 000271996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4
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: -720.418289705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5992 0.3530 -0.6675 0.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0875 -88.9787 -77.6265 0.9665 -4.7165 2.3522

JOB |

Energies

Energy Value Units
SCF Done: -720.418278785 Eh
Zero-point correction 0.184628 Eh
Thermal correction to Energy 0.196493 Eh
Thermal correction to Enthalpy 0.197437 Eh
Thermal correction to Gibbs Free Energy 0.146454 Eh
Sum of electronic and zero-point Energies -720.233651 Eh
Sum of electronic and thermal Energies -720.221786 Eh
Sum of electronic and thermal Enthalpies -720.220842 Eh
Sum of electronic and thermal Free Energies -720.271824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7121 -0.5005 0.4142 0.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9699 -89.3251 -76.2798 -1.7451 -0.2505 -1.2745

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