GENERAL INFO

Title: 000271690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O2
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: -912.496437646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5000 -119.1659 -132.3620 1.1486 17.6544 -4.1021

JOB |

Energies

Energy Value Units
SCF Done: -912.496436510 Eh
Zero-point correction 0.305822 Eh
Thermal correction to Energy 0.324935 Eh
Thermal correction to Enthalpy 0.325879 Eh
Thermal correction to Gibbs Free Energy 0.255868 Eh
Sum of electronic and zero-point Energies -912.190615 Eh
Sum of electronic and thermal Energies -912.171502 Eh
Sum of electronic and thermal Enthalpies -912.170557 Eh
Sum of electronic and thermal Free Energies -912.240569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9822 -130.6434 -118.4100 22.4752 -0.1020 2.2289

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