GENERAL INFO

Title: 000274830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N6O5
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: -1402.06250091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4611 2.0722 4.3658 5.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5166 -151.2150 -173.6742 -23.1381 19.3029 7.2918

JOB |

Energies

Energy Value Units
SCF Done: -1402.06250445 Eh
Zero-point correction 0.396960 Eh
Thermal correction to Energy 0.426059 Eh
Thermal correction to Enthalpy 0.427003 Eh
Thermal correction to Gibbs Free Energy 0.330865 Eh
Sum of electronic and zero-point Energies -1401.665544 Eh
Sum of electronic and thermal Energies -1401.636446 Eh
Sum of electronic and thermal Enthalpies -1401.635502 Eh
Sum of electronic and thermal Free Energies -1401.731640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3970 -2.9203 3.9066 5.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0223 -149.7713 -177.0350 -18.5100 -22.2988 -2.4980

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