GENERAL INFO

Title: 000279042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5O
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: -852.215330403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5720 0.0759 0.4141 1.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2455 -113.3231 -104.9127 2.8106 5.1295 2.1785

JOB |

Energies

Energy Value Units
SCF Done: -852.215332755 Eh
Zero-point correction 0.265147 Eh
Thermal correction to Energy 0.283505 Eh
Thermal correction to Enthalpy 0.284449 Eh
Thermal correction to Gibbs Free Energy 0.217903 Eh
Sum of electronic and zero-point Energies -851.950185 Eh
Sum of electronic and thermal Energies -851.931828 Eh
Sum of electronic and thermal Enthalpies -851.930884 Eh
Sum of electronic and thermal Free Energies -851.997429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5489 0.4976 0.0360 1.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5060 -104.4673 -113.3774 -5.8804 -1.9229 2.2973

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