GENERAL INFO

Title: 000004404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 5 O 5
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: -1345.48103169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7311 -5.4771 -2.5743 8.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7909 -172.7781 -165.5008 7.0156 6.7668 -0.2393

JOB |

Energies

Energy Value Units
SCF Done: -1345.48100070 Eh
Zero-point correction 0.359072 Eh
Thermal correction to Energy 0.384423 Eh
Thermal correction to Enthalpy 0.385367 Eh
Thermal correction to Gibbs Free Energy 0.297422 Eh
Sum of electronic and zero-point Energies -1345.121928 Eh
Sum of electronic and thermal Energies -1345.096578 Eh
Sum of electronic and thermal Enthalpies -1345.095633 Eh
Sum of electronic and thermal Free Energies -1345.183579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7589 6.0043 -0.5142 8.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3264 -171.1552 -166.8871 -7.6259 1.6919 2.8640

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