GENERAL INFO

Title: 000286625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O
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: -800.535385680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7769 6.4299 0.8502 8.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9684 -113.3612 -111.6111 3.9689 5.5103 -2.6287

JOB |

Energies

Energy Value Units
SCF Done: -800.535402565 Eh
Zero-point correction 0.317480 Eh
Thermal correction to Energy 0.335773 Eh
Thermal correction to Enthalpy 0.336717 Eh
Thermal correction to Gibbs Free Energy 0.269278 Eh
Sum of electronic and zero-point Energies -800.217923 Eh
Sum of electronic and thermal Energies -800.199630 Eh
Sum of electronic and thermal Enthalpies -800.198686 Eh
Sum of electronic and thermal Free Energies -800.266125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0218 6.2981 0.0690 8.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5965 -111.4120 -110.9999 5.2445 4.3966 -1.3199

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