GENERAL INFO

Title: 000265599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166490
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: -874.570838877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8654 0.2742 0.8730 4.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2086 -117.1656 -112.1588 -1.3649 0.6371 2.2519

JOB |

Energies

Energy Value Units
SCF Done: -874.570824445 Eh
Zero-point correction 0.303607 Eh
Thermal correction to Energy 0.321013 Eh
Thermal correction to Enthalpy 0.321957 Eh
Thermal correction to Gibbs Free Energy 0.255970 Eh
Sum of electronic and zero-point Energies -874.267218 Eh
Sum of electronic and thermal Energies -874.249811 Eh
Sum of electronic and thermal Enthalpies -874.248867 Eh
Sum of electronic and thermal Free Energies -874.314854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8658 0.1067 -0.9082 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6690 -118.0526 -111.3043 1.5739 -0.1284 0.7001

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