GENERAL INFO

Title: 000100145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 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: -888.697899700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2418 -2.1142 1.9275 6.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4227 -90.3982 -100.5515 0.2792 -8.4197 1.3594

JOB |

Energies

Energy Value Units
SCF Done: -888.697929213 Eh
Zero-point correction 0.205408 Eh
Thermal correction to Energy 0.221138 Eh
Thermal correction to Enthalpy 0.222082 Eh
Thermal correction to Gibbs Free Energy 0.161069 Eh
Sum of electronic and zero-point Energies -888.492521 Eh
Sum of electronic and thermal Energies -888.476791 Eh
Sum of electronic and thermal Enthalpies -888.475847 Eh
Sum of electronic and thermal Free Energies -888.536860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2538 1.8084 -2.1829 6.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1783 -90.3264 -101.1772 1.0387 9.2771 0.7435

Report data Creative Commons License
This HTML file Creative Commons License