GENERAL INFO

Title: 000100957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1024.45312269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1790 2.0927 -0.4237 3.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2052 -133.7801 -126.3897 -19.8806 3.7018 2.1877

JOB |

Energies

Energy Value Units
SCF Done: -1024.45306539 Eh
Zero-point correction 0.288797 Eh
Thermal correction to Energy 0.309499 Eh
Thermal correction to Enthalpy 0.310443 Eh
Thermal correction to Gibbs Free Energy 0.237822 Eh
Sum of electronic and zero-point Energies -1024.164269 Eh
Sum of electronic and thermal Energies -1024.143566 Eh
Sum of electronic and thermal Enthalpies -1024.142622 Eh
Sum of electronic and thermal Free Energies -1024.215243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2065 -2.0950 0.0049 3.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3813 -133.4464 -125.8797 -20.1184 -0.0321 -0.0413

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