GENERAL INFO

Title: 000299398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3
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: -722.505845272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5552 -0.8352 0.9798 1.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3939 -87.2329 -89.5735 -0.7257 3.0613 3.8010

JOB |

Energies

Energy Value Units
SCF Done: -722.505807657 Eh
Zero-point correction 0.211228 Eh
Thermal correction to Energy 0.225320 Eh
Thermal correction to Enthalpy 0.226264 Eh
Thermal correction to Gibbs Free Energy 0.169869 Eh
Sum of electronic and zero-point Energies -722.294580 Eh
Sum of electronic and thermal Energies -722.280488 Eh
Sum of electronic and thermal Enthalpies -722.279543 Eh
Sum of electronic and thermal Free Energies -722.335939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6165 -0.8184 -0.9572 1.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5526 -87.1016 -88.9086 0.7539 3.1301 -3.5302

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