GENERAL INFO

Title: 000004398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4953
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: -1271.54699782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8381 -1.8548 1.5160 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8907 -144.1592 -168.7420 -16.5682 8.4512 10.3561

JOB |

Energies

Energy Value Units
SCF Done: -1271.54703526 Eh
Zero-point correction 0.379506 Eh
Thermal correction to Energy 0.403889 Eh
Thermal correction to Enthalpy 0.404834 Eh
Thermal correction to Gibbs Free Energy 0.320660 Eh
Sum of electronic and zero-point Energies -1271.167529 Eh
Sum of electronic and thermal Energies -1271.143146 Eh
Sum of electronic and thermal Enthalpies -1271.142202 Eh
Sum of electronic and thermal Free Energies -1271.226375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7127 -0.2577 -2.5228 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7384 -146.4957 -167.5175 6.0972 16.9386 12.2766

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