GENERAL INFO

Title: 000004401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4950
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: -701.013178187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6363 -2.1756 -0.1950 2.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9902 -98.4595 -96.0560 -7.8091 -2.3955 0.4585

JOB |

Energies

Energy Value Units
SCF Done: -701.013168494 Eh
Zero-point correction 0.255773 Eh
Thermal correction to Energy 0.268391 Eh
Thermal correction to Enthalpy 0.269335 Eh
Thermal correction to Gibbs Free Energy 0.215447 Eh
Sum of electronic and zero-point Energies -700.757396 Eh
Sum of electronic and thermal Energies -700.744778 Eh
Sum of electronic and thermal Enthalpies -700.743834 Eh
Sum of electronic and thermal Free Energies -700.797721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6495 -2.1692 0.2220 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7869 -98.7088 -96.0534 7.7675 -2.4956 -0.3690

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