GENERAL INFO

Title: 000068131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 5
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: -754.906300867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 5.6971 0.0011 5.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6404 -79.5749 -78.1769 -1.8096 0.0009 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -754.906301838 Eh
Zero-point correction 0.132066 Eh
Thermal correction to Energy 0.143609 Eh
Thermal correction to Enthalpy 0.144554 Eh
Thermal correction to Gibbs Free Energy 0.094229 Eh
Sum of electronic and zero-point Energies -754.774236 Eh
Sum of electronic and thermal Energies -754.762692 Eh
Sum of electronic and thermal Enthalpies -754.761748 Eh
Sum of electronic and thermal Free Energies -754.812072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5598 5.6841 0.0011 5.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7425 -79.5394 -78.1772 -1.3505 0.0009 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License