GENERAL INFO

Title: 000272700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N6O
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: -983.568672328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8927 -2.6579 1.3015 3.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2156 -76.3688 -131.3036 16.1323 2.2054 -3.9592

JOB |

Energies

Energy Value Units
SCF Done: -983.568732895 Eh
Zero-point correction 0.292875 Eh
Thermal correction to Energy 0.313874 Eh
Thermal correction to Enthalpy 0.314819 Eh
Thermal correction to Gibbs Free Energy 0.240426 Eh
Sum of electronic and zero-point Energies -983.275858 Eh
Sum of electronic and thermal Energies -983.254859 Eh
Sum of electronic and thermal Enthalpies -983.253914 Eh
Sum of electronic and thermal Free Energies -983.328306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7312 2.7928 1.2429 3.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5718 -76.9716 -131.7742 15.5937 -0.4443 0.2669

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