GENERAL INFO

Title: 000242899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N5O3
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: -1273.69378653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1614 -1.5600 -1.6823 2.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2321 -143.8277 -160.3406 3.0804 -2.9640 7.6778

JOB |

Energies

Energy Value Units
SCF Done: -1273.69382552 Eh
Zero-point correction 0.405798 Eh
Thermal correction to Energy 0.432468 Eh
Thermal correction to Enthalpy 0.433412 Eh
Thermal correction to Gibbs Free Energy 0.346814 Eh
Sum of electronic and zero-point Energies -1273.288028 Eh
Sum of electronic and thermal Energies -1273.261358 Eh
Sum of electronic and thermal Enthalpies -1273.260414 Eh
Sum of electronic and thermal Free Energies -1273.347012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1341 -1.6376 1.6102 2.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4934 -144.6147 -161.6080 -4.8026 -2.5085 -7.7671

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