GENERAL INFO

Title: 000276805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N7O2
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: -1036.82371560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8188 -1.1611 -0.2617 3.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3452 -113.0212 -132.8321 12.9712 -1.5841 -2.2296

JOB |

Energies

Energy Value Units
SCF Done: -1036.82374686 Eh
Zero-point correction 0.283757 Eh
Thermal correction to Energy 0.304064 Eh
Thermal correction to Enthalpy 0.305008 Eh
Thermal correction to Gibbs Free Energy 0.232838 Eh
Sum of electronic and zero-point Energies -1036.539989 Eh
Sum of electronic and thermal Energies -1036.519683 Eh
Sum of electronic and thermal Enthalpies -1036.518739 Eh
Sum of electronic and thermal Free Energies -1036.590909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7736 -1.2664 0.2557 3.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8520 -114.2175 -133.0215 -12.3946 0.0189 0.7439

Report data Creative Commons License
This HTML file Creative Commons License