GENERAL INFO

Title: 000219657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O2
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: -874.500241347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0040 4.0185 -1.2788 6.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2401 -90.0894 -120.3398 -4.8807 -2.6241 -1.9816

JOB |

Energies

Energy Value Units
SCF Done: -874.500194428 Eh
Zero-point correction 0.300076 Eh
Thermal correction to Energy 0.319639 Eh
Thermal correction to Enthalpy 0.320583 Eh
Thermal correction to Gibbs Free Energy 0.249412 Eh
Sum of electronic and zero-point Energies -874.200118 Eh
Sum of electronic and thermal Energies -874.180555 Eh
Sum of electronic and thermal Enthalpies -874.179611 Eh
Sum of electronic and thermal Free Energies -874.250782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2775 -4.9009 -0.7108 6.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5545 -88.4774 -120.2078 -4.1309 3.8022 -1.9773

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