GENERAL INFO

Title: 000150620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 8
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: -1268.97195272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8457 -0.9980 1.5956 2.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5307 -119.9189 -148.6861 -19.0527 15.6887 3.8838

JOB |

Energies

Energy Value Units
SCF Done: -1268.97196111 Eh
Zero-point correction 0.285932 Eh
Thermal correction to Energy 0.309033 Eh
Thermal correction to Enthalpy 0.309977 Eh
Thermal correction to Gibbs Free Energy 0.229571 Eh
Sum of electronic and zero-point Energies -1268.686029 Eh
Sum of electronic and thermal Energies -1268.662928 Eh
Sum of electronic and thermal Enthalpies -1268.661984 Eh
Sum of electronic and thermal Free Energies -1268.742391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8632 1.0158 -1.5750 2.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2272 -120.2851 -148.9143 19.6057 -15.2473 4.5641

Report data Creative Commons License
This HTML file Creative Commons License