GENERAL INFO

Title: 000234487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N5O4
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: -1120.56475159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4030 -1.6811 2.0205 10.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2709 -136.7143 -134.8330 2.3609 -1.3421 -3.8382

JOB |

Energies

Energy Value Units
SCF Done: -1120.56473771 Eh
Zero-point correction 0.374792 Eh
Thermal correction to Energy 0.400323 Eh
Thermal correction to Enthalpy 0.401267 Eh
Thermal correction to Gibbs Free Energy 0.316420 Eh
Sum of electronic and zero-point Energies -1120.189946 Eh
Sum of electronic and thermal Energies -1120.164414 Eh
Sum of electronic and thermal Enthalpies -1120.163470 Eh
Sum of electronic and thermal Free Energies -1120.248318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6302 0.2417 -1.4317 10.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9949 -138.2701 -133.7610 -0.6136 -2.0825 -2.8456

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