GENERAL INFO

Title: 000272512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N5O
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: -929.588673104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8231 -4.7499 3.2604 8.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2560 -118.3394 -123.2475 -2.1188 16.6240 3.2116

JOB |

Energies

Energy Value Units
SCF Done: -929.588686017 Eh
Zero-point correction 0.302518 Eh
Thermal correction to Energy 0.320219 Eh
Thermal correction to Enthalpy 0.321163 Eh
Thermal correction to Gibbs Free Energy 0.255186 Eh
Sum of electronic and zero-point Energies -929.286168 Eh
Sum of electronic and thermal Energies -929.268467 Eh
Sum of electronic and thermal Enthalpies -929.267523 Eh
Sum of electronic and thermal Free Energies -929.333500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7910 -4.6346 3.4770 8.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1200 -118.0692 -123.2764 -1.2872 16.5177 2.9906

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