GENERAL INFO

Title: 000258603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N6O2
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: -1059.98376083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5109 -4.7830 0.5041 6.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5575 -135.2746 -137.0985 13.9627 -3.5352 11.0141

JOB |

Energies

Energy Value Units
SCF Done: -1059.98363596 Eh
Zero-point correction 0.325763 Eh
Thermal correction to Energy 0.346384 Eh
Thermal correction to Enthalpy 0.347328 Eh
Thermal correction to Gibbs Free Energy 0.274582 Eh
Sum of electronic and zero-point Energies -1059.657873 Eh
Sum of electronic and thermal Energies -1059.637252 Eh
Sum of electronic and thermal Enthalpies -1059.636308 Eh
Sum of electronic and thermal Free Energies -1059.709054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5232 -4.5869 -1.4097 6.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3813 -130.8050 -141.1115 -12.1888 -5.9556 -9.6385

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