GENERAL INFO

Title: 000236332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136480
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: -721.631410414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4536 0.3421 2.3945 3.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6177 -97.5061 -81.5993 9.5663 5.3729 -8.6116

JOB |

Energies

Energy Value Units
SCF Done: -721.631378647 Eh
Zero-point correction 0.202605 Eh
Thermal correction to Energy 0.217064 Eh
Thermal correction to Enthalpy 0.218008 Eh
Thermal correction to Gibbs Free Energy 0.160216 Eh
Sum of electronic and zero-point Energies -721.428774 Eh
Sum of electronic and thermal Energies -721.414315 Eh
Sum of electronic and thermal Enthalpies -721.413370 Eh
Sum of electronic and thermal Free Energies -721.471162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4119 -1.4357 1.9983 3.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2355 -99.8435 -78.0132 11.9867 -0.8718 -0.0231

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