GENERAL INFO

Title: 000071234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 O 2
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: -949.442879655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2542 -0.9635 -4.1128 5.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5269 -107.6269 -124.6856 0.5408 -20.6730 -0.3540

JOB |

Energies

Energy Value Units
SCF Done: -949.442857546 Eh
Zero-point correction 0.290770 Eh
Thermal correction to Energy 0.310087 Eh
Thermal correction to Enthalpy 0.311031 Eh
Thermal correction to Gibbs Free Energy 0.238848 Eh
Sum of electronic and zero-point Energies -949.152088 Eh
Sum of electronic and thermal Energies -949.132770 Eh
Sum of electronic and thermal Enthalpies -949.131826 Eh
Sum of electronic and thermal Free Energies -949.204009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2507 1.0730 4.0895 5.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5426 -107.8835 -124.8998 0.3197 20.8863 -1.1792

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