GENERAL INFO

Title: 000129091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67361
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: -681.071559474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5349 4.9168 0.3648 4.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2267 -75.2615 -78.2009 -3.1353 -3.0522 4.5445

JOB |

Energies

Energy Value Units
SCF Done: -681.071543388 Eh
Zero-point correction 0.153364 Eh
Thermal correction to Energy 0.164934 Eh
Thermal correction to Enthalpy 0.165879 Eh
Thermal correction to Gibbs Free Energy 0.115401 Eh
Sum of electronic and zero-point Energies -680.918179 Eh
Sum of electronic and thermal Energies -680.906609 Eh
Sum of electronic and thermal Enthalpies -680.905665 Eh
Sum of electronic and thermal Free Energies -680.956142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 4.9553 -0.1920 4.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6721 -75.4777 -78.5600 1.7369 -3.3211 -3.8647

Report data Creative Commons License
This HTML file Creative Commons License