GENERAL INFO

Title: 000187576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 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: -817.106617339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9925 -0.7722 2.0780 3.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2590 -103.8056 -128.1722 -7.8955 19.0986 11.6586

JOB |

Energies

Energy Value Units
SCF Done: -817.106592867 Eh
Zero-point correction 0.252116 Eh
Thermal correction to Energy 0.269738 Eh
Thermal correction to Enthalpy 0.270682 Eh
Thermal correction to Gibbs Free Energy 0.205826 Eh
Sum of electronic and zero-point Energies -816.854476 Eh
Sum of electronic and thermal Energies -816.836855 Eh
Sum of electronic and thermal Enthalpies -816.835911 Eh
Sum of electronic and thermal Free Energies -816.900767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9511 -2.2713 -0.0001 3.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5821 -132.3342 -99.1583 -19.1827 0.0124 -0.0385

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