GENERAL INFO

Title: 000236856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O5
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: -871.586930422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1663 -3.0577 0.0954 3.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3532 -118.4283 -96.9835 -11.4385 0.7163 0.3880

JOB |

Energies

Energy Value Units
SCF Done: -871.586932040 Eh
Zero-point correction 0.194318 Eh
Thermal correction to Energy 0.209914 Eh
Thermal correction to Enthalpy 0.210858 Eh
Thermal correction to Gibbs Free Energy 0.150023 Eh
Sum of electronic and zero-point Energies -871.392614 Eh
Sum of electronic and thermal Energies -871.377018 Eh
Sum of electronic and thermal Enthalpies -871.376074 Eh
Sum of electronic and thermal Free Energies -871.436909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1945 -3.0575 -0.0028 3.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1403 -118.7120 -96.9862 -11.0586 0.0158 0.0137

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