GENERAL INFO

Title: 000125748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -1005.43895724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9544 -0.3754 -1.7866 2.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2988 -110.9263 -115.9839 -5.2002 -2.6754 -6.6728

JOB |

Energies

Energy Value Units
SCF Done: -1005.43899572 Eh
Zero-point correction 0.268731 Eh
Thermal correction to Energy 0.288608 Eh
Thermal correction to Enthalpy 0.289552 Eh
Thermal correction to Gibbs Free Energy 0.216979 Eh
Sum of electronic and zero-point Energies -1005.170265 Eh
Sum of electronic and thermal Energies -1005.150388 Eh
Sum of electronic and thermal Enthalpies -1005.149443 Eh
Sum of electronic and thermal Free Energies -1005.222016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9573 0.1975 -1.8117 2.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1876 -109.7848 -116.6739 -5.4828 3.3465 6.2672

Report data Creative Commons License
This HTML file Creative Commons License