GENERAL INFO

Title: 000135172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 4
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: -681.135868915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0916 -0.1658 -1.2698 3.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5429 -73.6294 -77.6344 9.7216 -0.2643 -3.0792

JOB |

Energies

Energy Value Units
SCF Done: -681.135869846 Eh
Zero-point correction 0.151722 Eh
Thermal correction to Energy 0.164240 Eh
Thermal correction to Enthalpy 0.165185 Eh
Thermal correction to Gibbs Free Energy 0.111851 Eh
Sum of electronic and zero-point Energies -680.984148 Eh
Sum of electronic and thermal Energies -680.971629 Eh
Sum of electronic and thermal Enthalpies -680.970685 Eh
Sum of electronic and thermal Free Energies -681.024019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1019 -0.1718 -1.2434 3.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8867 -73.4627 -77.7113 9.8568 -0.3788 -3.0901

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