GENERAL INFO

Title: 000251390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O4
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: -759.678109783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9887 0.9596 -1.4473 5.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3635 -86.9032 -89.3956 -7.7944 5.7946 6.6304

JOB |

Energies

Energy Value Units
SCF Done: -759.678079501 Eh
Zero-point correction 0.209850 Eh
Thermal correction to Energy 0.224611 Eh
Thermal correction to Enthalpy 0.225555 Eh
Thermal correction to Gibbs Free Energy 0.166334 Eh
Sum of electronic and zero-point Energies -759.468229 Eh
Sum of electronic and thermal Energies -759.453469 Eh
Sum of electronic and thermal Enthalpies -759.452525 Eh
Sum of electronic and thermal Free Energies -759.511745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0935 2.9304 1.5993 5.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0260 -83.4500 -88.8618 -0.0130 7.0871 -3.8034

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