GENERAL INFO

Title: 000230875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135455
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: -721.473737313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 -0.0932 0.0071 0.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2943 -65.8434 -88.4733 -0.0234 -6.8012 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -721.473733303 Eh
Zero-point correction 0.201672 Eh
Thermal correction to Energy 0.215824 Eh
Thermal correction to Enthalpy 0.216769 Eh
Thermal correction to Gibbs Free Energy 0.160119 Eh
Sum of electronic and zero-point Energies -721.272062 Eh
Sum of electronic and thermal Energies -721.257909 Eh
Sum of electronic and thermal Enthalpies -721.256965 Eh
Sum of electronic and thermal Free Energies -721.313614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 0.0933 -0.0068 0.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6537 -65.8356 -88.1142 -0.0118 7.0813 -0.0043

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