GENERAL INFO

Title: 000241795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O2
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: -949.487809048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8030 0.7434 0.8533 4.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2069 -125.2064 -117.2709 -4.5938 -0.9426 -2.9026

JOB |

Energies

Energy Value Units
SCF Done: -949.487771121 Eh
Zero-point correction 0.291673 Eh
Thermal correction to Energy 0.310804 Eh
Thermal correction to Enthalpy 0.311748 Eh
Thermal correction to Gibbs Free Energy 0.242628 Eh
Sum of electronic and zero-point Energies -949.196098 Eh
Sum of electronic and thermal Energies -949.176967 Eh
Sum of electronic and thermal Enthalpies -949.176023 Eh
Sum of electronic and thermal Free Energies -949.245143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7246 1.4151 -0.1737 4.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8833 -126.3651 -116.9178 4.4036 1.8062 -2.3958

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