GENERAL INFO

Title: 000043344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 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: -700.953436770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7629 -0.0532 0.1745 2.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2904 -116.4680 -98.2373 -13.2402 -0.3839 0.4095

JOB |

Energies

Energy Value Units
SCF Done: -700.953449103 Eh
Zero-point correction 0.248749 Eh
Thermal correction to Energy 0.265509 Eh
Thermal correction to Enthalpy 0.266453 Eh
Thermal correction to Gibbs Free Energy 0.202925 Eh
Sum of electronic and zero-point Energies -700.704700 Eh
Sum of electronic and thermal Energies -700.687940 Eh
Sum of electronic and thermal Enthalpies -700.686996 Eh
Sum of electronic and thermal Free Energies -700.750524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7580 0.0649 -0.2381 2.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1533 -117.4387 -98.2991 11.6282 0.2797 -0.7149

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