GENERAL INFO

Title: 000269007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163966
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: -720.353807969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 -0.0036 0.0054 0.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7489 -76.5065 -81.8573 -13.6833 6.7034 2.9364

JOB |

Energies

Energy Value Units
SCF Done: -720.353767247 Eh
Zero-point correction 0.180384 Eh
Thermal correction to Energy 0.194726 Eh
Thermal correction to Enthalpy 0.195671 Eh
Thermal correction to Gibbs Free Energy 0.139697 Eh
Sum of electronic and zero-point Energies -720.173383 Eh
Sum of electronic and thermal Energies -720.159041 Eh
Sum of electronic and thermal Enthalpies -720.158097 Eh
Sum of electronic and thermal Free Energies -720.214070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -0.0033 -0.0054 0.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0396 -72.9996 -84.0751 12.5637 8.0545 -2.0560

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