GENERAL INFO

Title: 000237968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2
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: -741.946040124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6142 -0.4018 -2.3087 3.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7528 -99.7547 -92.8038 2.7793 -3.1623 4.2659

JOB |

Energies

Energy Value Units
SCF Done: -741.946024210 Eh
Zero-point correction 0.251977 Eh
Thermal correction to Energy 0.268116 Eh
Thermal correction to Enthalpy 0.269061 Eh
Thermal correction to Gibbs Free Energy 0.206423 Eh
Sum of electronic and zero-point Energies -741.694047 Eh
Sum of electronic and thermal Energies -741.677908 Eh
Sum of electronic and thermal Enthalpies -741.676964 Eh
Sum of electronic and thermal Free Energies -741.739601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5516 0.6329 2.3274 3.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7811 -99.0501 -93.2277 -3.4899 3.5487 4.4708

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