GENERAL INFO

Title: 000029930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 O 3
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: -1140.96223810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1384 -1.6057 -4.5601 7.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2809 -129.3248 -146.7686 0.0695 -7.2788 -7.4634

JOB |

Energies

Energy Value Units
SCF Done: -1140.96221216 Eh
Zero-point correction 0.353130 Eh
Thermal correction to Energy 0.376573 Eh
Thermal correction to Enthalpy 0.377517 Eh
Thermal correction to Gibbs Free Energy 0.297360 Eh
Sum of electronic and zero-point Energies -1140.609082 Eh
Sum of electronic and thermal Energies -1140.585639 Eh
Sum of electronic and thermal Enthalpies -1140.584695 Eh
Sum of electronic and thermal Free Energies -1140.664852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4827 -0.9950 4.3277 7.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3790 -130.7360 -145.5764 2.1341 -7.2943 9.7116

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