GENERAL INFO

Title: 000256708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O
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: -741.710348230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3683 -4.5690 -1.9504 5.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3816 -84.7140 -101.3332 -11.7889 -7.3637 6.0189

JOB |

Energies

Energy Value Units
SCF Done: -741.710366648 Eh
Zero-point correction 0.233974 Eh
Thermal correction to Energy 0.249095 Eh
Thermal correction to Enthalpy 0.250039 Eh
Thermal correction to Gibbs Free Energy 0.188031 Eh
Sum of electronic and zero-point Energies -741.476392 Eh
Sum of electronic and thermal Energies -741.461272 Eh
Sum of electronic and thermal Enthalpies -741.460327 Eh
Sum of electronic and thermal Free Energies -741.522336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1863 -5.0114 0.6283 5.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8326 -83.8631 -103.1889 13.3904 -3.6826 -0.8834

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