GENERAL INFO

Title: 000198325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 5
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: -950.173771704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5500 -4.8586 1.6294 9.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8264 -109.9722 -112.6260 12.7244 -6.2339 -0.3359

JOB |

Energies

Energy Value Units
SCF Done: -950.173793827 Eh
Zero-point correction 0.252220 Eh
Thermal correction to Energy 0.270999 Eh
Thermal correction to Enthalpy 0.271943 Eh
Thermal correction to Gibbs Free Energy 0.202792 Eh
Sum of electronic and zero-point Energies -949.921574 Eh
Sum of electronic and thermal Energies -949.902795 Eh
Sum of electronic and thermal Enthalpies -949.901851 Eh
Sum of electronic and thermal Free Energies -949.971002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6431 -4.9780 -0.2643 9.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7614 -110.5576 -112.6538 -14.0983 -3.3762 -0.8413

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