GENERAL INFO

Title: 000021554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14245
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: -719.117385849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2860 6.5071 -0.0032 6.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8257 -90.9880 -81.6924 -3.9584 0.0154 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -719.117402833 Eh
Zero-point correction 0.158168 Eh
Thermal correction to Energy 0.170490 Eh
Thermal correction to Enthalpy 0.171434 Eh
Thermal correction to Gibbs Free Energy 0.118250 Eh
Sum of electronic and zero-point Energies -718.959235 Eh
Sum of electronic and thermal Energies -718.946913 Eh
Sum of electronic and thermal Enthalpies -718.945968 Eh
Sum of electronic and thermal Free Energies -718.999153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5363 -6.4137 0.0017 6.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6779 -90.1752 -81.6922 5.5446 -0.0031 -0.0111

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