GENERAL INFO

Title: 000081656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -758.352630790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7756 0.0115 -2.4592 8.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0689 -81.0801 -91.1025 -0.0133 2.1683 0.0357

JOB |

Energies

Energy Value Units
SCF Done: -758.352620246 Eh
Zero-point correction 0.184299 Eh
Thermal correction to Energy 0.198186 Eh
Thermal correction to Enthalpy 0.199130 Eh
Thermal correction to Gibbs Free Energy 0.142049 Eh
Sum of electronic and zero-point Energies -758.168321 Eh
Sum of electronic and thermal Energies -758.154434 Eh
Sum of electronic and thermal Enthalpies -758.153490 Eh
Sum of electronic and thermal Free Energies -758.210571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7278 0.0150 -2.6055 8.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0859 -81.0802 -90.9768 -0.0142 1.9064 0.0478

Report data Creative Commons License
This HTML file Creative Commons License