GENERAL INFO

Title: 000070999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -719.013070782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1264 -5.1197 0.0042 5.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2189 -84.9940 -79.0838 7.4582 0.0002 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -719.013054036 Eh
Zero-point correction 0.156657 Eh
Thermal correction to Energy 0.168280 Eh
Thermal correction to Enthalpy 0.169224 Eh
Thermal correction to Gibbs Free Energy 0.118363 Eh
Sum of electronic and zero-point Energies -718.856397 Eh
Sum of electronic and thermal Energies -718.844774 Eh
Sum of electronic and thermal Enthalpies -718.843830 Eh
Sum of electronic and thermal Free Energies -718.894691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4863 -4.8818 0.0042 5.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3069 -86.1514 -79.0827 8.2357 0.0006 0.0067

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