GENERAL INFO

Title: 000213231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124918
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: -759.642541815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 1.6771 2.0039 2.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0259 -90.2536 -94.4602 -5.1864 -6.6768 -2.3034

JOB |

Energies

Energy Value Units
SCF Done: -759.642544018 Eh
Zero-point correction 0.208305 Eh
Thermal correction to Energy 0.223529 Eh
Thermal correction to Enthalpy 0.224474 Eh
Thermal correction to Gibbs Free Energy 0.164995 Eh
Sum of electronic and zero-point Energies -759.434239 Eh
Sum of electronic and thermal Energies -759.419015 Eh
Sum of electronic and thermal Enthalpies -759.418070 Eh
Sum of electronic and thermal Free Energies -759.477549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0341 -1.7821 1.9133 2.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2043 -90.8040 -94.6096 -5.6152 6.2925 2.8626

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