GENERAL INFO

Title: 000095999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 3
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: -684.538230477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3484 -0.1016 0.2024 0.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6522 -88.3803 -78.9633 2.7417 1.2431 -0.5729

JOB |

Energies

Energy Value Units
SCF Done: -684.538232112 Eh
Zero-point correction 0.206461 Eh
Thermal correction to Energy 0.219219 Eh
Thermal correction to Enthalpy 0.220163 Eh
Thermal correction to Gibbs Free Energy 0.167512 Eh
Sum of electronic and zero-point Energies -684.331771 Eh
Sum of electronic and thermal Energies -684.319013 Eh
Sum of electronic and thermal Enthalpies -684.318069 Eh
Sum of electronic and thermal Free Energies -684.370720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3588 0.0899 0.1893 0.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6705 -88.4557 -78.8769 2.8077 -0.7281 0.0604

Report data Creative Commons License
This HTML file Creative Commons License