GENERAL INFO

Title: 000065124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -833.487367277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8152 7.1220 -0.9830 7.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7934 -88.9133 -88.5105 8.3443 -11.8553 2.3510

JOB |

Energies

Energy Value Units
SCF Done: -833.487394896 Eh
Zero-point correction 0.188733 Eh
Thermal correction to Energy 0.204320 Eh
Thermal correction to Enthalpy 0.205264 Eh
Thermal correction to Gibbs Free Energy 0.143527 Eh
Sum of electronic and zero-point Energies -833.298662 Eh
Sum of electronic and thermal Energies -833.283075 Eh
Sum of electronic and thermal Enthalpies -833.282131 Eh
Sum of electronic and thermal Free Energies -833.343868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1898 7.0652 0.5229 7.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6567 -88.0617 -88.3934 -8.4111 -11.5330 -1.7266

Report data Creative Commons License
This HTML file Creative Commons License