GENERAL INFO

Title: 000032565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 O 4
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: -1271.37898095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2744 2.1846 -1.3651 6.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2653 -147.2714 -155.6934 -4.0189 -12.8690 -6.4121

JOB |

Energies

Energy Value Units
SCF Done: -1271.37897942 Eh
Zero-point correction 0.374657 Eh
Thermal correction to Energy 0.399450 Eh
Thermal correction to Enthalpy 0.400394 Eh
Thermal correction to Gibbs Free Energy 0.315174 Eh
Sum of electronic and zero-point Energies -1271.004322 Eh
Sum of electronic and thermal Energies -1270.979530 Eh
Sum of electronic and thermal Enthalpies -1270.978586 Eh
Sum of electronic and thermal Free Energies -1271.063806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1695 2.4992 1.3040 6.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0257 -147.4520 -156.1948 7.1059 -11.9272 6.0823

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