GENERAL INFO

Title: 000041525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1026.95696493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1183 1.7189 -0.3724 2.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7577 -124.8883 -119.3935 -2.7365 0.1780 4.7194

JOB |

Energies

Energy Value Units
SCF Done: -1026.95701771 Eh
Zero-point correction 0.337348 Eh
Thermal correction to Energy 0.360183 Eh
Thermal correction to Enthalpy 0.361127 Eh
Thermal correction to Gibbs Free Energy 0.284778 Eh
Sum of electronic and zero-point Energies -1026.619670 Eh
Sum of electronic and thermal Energies -1026.596835 Eh
Sum of electronic and thermal Enthalpies -1026.595891 Eh
Sum of electronic and thermal Free Energies -1026.672240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9810 0.8101 1.6505 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5837 -117.2055 -127.6276 2.0242 2.1884 -1.7683

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