GENERAL INFO

Title: 000255399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N7O2
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: -963.022455336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6667 0.0817 0.1324 0.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2493 -118.5419 -115.7933 -2.1842 -1.4660 0.3248

JOB |

Energies

Energy Value Units
SCF Done: -963.022472598 Eh
Zero-point correction 0.321190 Eh
Thermal correction to Energy 0.339811 Eh
Thermal correction to Enthalpy 0.340755 Eh
Thermal correction to Gibbs Free Energy 0.273399 Eh
Sum of electronic and zero-point Energies -962.701282 Eh
Sum of electronic and thermal Energies -962.682662 Eh
Sum of electronic and thermal Enthalpies -962.681718 Eh
Sum of electronic and thermal Free Energies -962.749074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6713 0.0684 0.1162 0.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0564 -118.6347 -115.8759 -2.3833 -1.7518 0.2388

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