GENERAL INFO

Title: 000069162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -683.236911839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2062 2.0230 0.0871 2.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8248 -96.0070 -82.1978 -14.1783 -0.3294 -0.5791

JOB |

Energies

Energy Value Units
SCF Done: -683.236897608 Eh
Zero-point correction 0.180444 Eh
Thermal correction to Energy 0.193147 Eh
Thermal correction to Enthalpy 0.194091 Eh
Thermal correction to Gibbs Free Energy 0.140173 Eh
Sum of electronic and zero-point Energies -683.056454 Eh
Sum of electronic and thermal Energies -683.043751 Eh
Sum of electronic and thermal Enthalpies -683.042807 Eh
Sum of electronic and thermal Free Energies -683.096725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2765 -1.9812 0.0277 2.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7592 -96.9138 -82.1753 -13.2965 -0.0369 -0.0092

Report data Creative Commons License
This HTML file Creative Commons License