GENERAL INFO

Title: 000065710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38383
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: -1271.54251235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6874 -0.6646 0.6553 3.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1289 -174.7492 -158.3482 6.0326 -3.1565 -3.8422

JOB |

Energies

Energy Value Units
SCF Done: -1271.54248045 Eh
Zero-point correction 0.378035 Eh
Thermal correction to Energy 0.402795 Eh
Thermal correction to Enthalpy 0.403739 Eh
Thermal correction to Gibbs Free Energy 0.320225 Eh
Sum of electronic and zero-point Energies -1271.164446 Eh
Sum of electronic and thermal Energies -1271.139686 Eh
Sum of electronic and thermal Enthalpies -1271.138741 Eh
Sum of electronic and thermal Free Energies -1271.222255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6979 0.4868 -0.7476 3.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3731 -175.0136 -157.8095 -7.8556 3.4772 -2.0918

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