GENERAL INFO

Title: 000087847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56885
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: -684.445472281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2432 -1.6550 0.2797 2.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4121 -78.1431 -83.3183 -5.8731 7.0956 -6.3484

JOB |

Energies

Energy Value Units
SCF Done: -684.445474236 Eh
Zero-point correction 0.204606 Eh
Thermal correction to Energy 0.218126 Eh
Thermal correction to Enthalpy 0.219070 Eh
Thermal correction to Gibbs Free Energy 0.163181 Eh
Sum of electronic and zero-point Energies -684.240869 Eh
Sum of electronic and thermal Energies -684.227348 Eh
Sum of electronic and thermal Enthalpies -684.226404 Eh
Sum of electronic and thermal Free Energies -684.282293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2494 -1.5627 -0.5900 2.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6002 -74.4625 -87.7439 -8.4902 3.2446 -1.3555

Report data Creative Commons License
This HTML file Creative Commons License