GENERAL INFO

Title: 000038690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24756
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: -680.969463157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2934 0.6554 -2.7979 6.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5328 -70.7122 -78.4223 -14.2941 -5.7884 3.2770

JOB |

Energies

Energy Value Units
SCF Done: -680.969480956 Eh
Zero-point correction 0.149951 Eh
Thermal correction to Energy 0.162395 Eh
Thermal correction to Enthalpy 0.163339 Eh
Thermal correction to Gibbs Free Energy 0.109353 Eh
Sum of electronic and zero-point Energies -680.819530 Eh
Sum of electronic and thermal Energies -680.807086 Eh
Sum of electronic and thermal Enthalpies -680.806142 Eh
Sum of electronic and thermal Free Energies -680.860128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4877 1.7624 -1.6339 6.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9711 -71.6282 -77.8516 -12.7872 -8.4414 3.0630

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