GENERAL INFO

Title: 000229770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N5O2
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: -970.295896677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1647 -0.0480 3.5252 7.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1214 -128.9797 -121.6545 -1.7881 -1.6999 0.7828

JOB |

Energies

Energy Value Units
SCF Done: -970.295932535 Eh
Zero-point correction 0.367280 Eh
Thermal correction to Energy 0.389552 Eh
Thermal correction to Enthalpy 0.390497 Eh
Thermal correction to Gibbs Free Energy 0.315106 Eh
Sum of electronic and zero-point Energies -969.928652 Eh
Sum of electronic and thermal Energies -969.906380 Eh
Sum of electronic and thermal Enthalpies -969.905436 Eh
Sum of electronic and thermal Free Energies -969.980826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2677 2.9998 -1.4657 7.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8415 -123.2144 -127.2827 1.4681 0.0742 -2.9857

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