GENERAL INFO

Title: 000215494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N7O4
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: -1228.69974079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1087 1.6415 2.6187 3.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7059 -125.2591 -156.9962 0.3478 3.8030 -3.3200

JOB |

Energies

Energy Value Units
SCF Done: -1228.69972748 Eh
Zero-point correction 0.365376 Eh
Thermal correction to Energy 0.388954 Eh
Thermal correction to Enthalpy 0.389898 Eh
Thermal correction to Gibbs Free Energy 0.310092 Eh
Sum of electronic and zero-point Energies -1228.334352 Eh
Sum of electronic and thermal Energies -1228.310774 Eh
Sum of electronic and thermal Enthalpies -1228.309829 Eh
Sum of electronic and thermal Free Energies -1228.389635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9805 1.3636 2.8221 3.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6200 -125.0194 -157.4773 -0.7626 3.4030 -0.0195

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