GENERAL INFO

Title: 000258524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O4
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: -721.523897504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 4.7834 0.0188 4.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0360 -78.7535 -77.0219 -0.0088 1.9258 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -721.523897567 Eh
Zero-point correction 0.200711 Eh
Thermal correction to Energy 0.217271 Eh
Thermal correction to Enthalpy 0.218215 Eh
Thermal correction to Gibbs Free Energy 0.150899 Eh
Sum of electronic and zero-point Energies -721.323187 Eh
Sum of electronic and thermal Energies -721.306627 Eh
Sum of electronic and thermal Enthalpies -721.305683 Eh
Sum of electronic and thermal Free Energies -721.372999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 4.7834 0.0074 4.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0257 -80.4956 -77.0322 0.0017 1.8879 -0.0116

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