GENERAL INFO

Title: 000122382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 1
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: -665.578087602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2070 2.3485 -0.1521 2.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2927 -91.3533 -91.7356 3.2809 1.1511 0.3811

JOB |

Energies

Energy Value Units
SCF Done: -665.578079515 Eh
Zero-point correction 0.223113 Eh
Thermal correction to Energy 0.237457 Eh
Thermal correction to Enthalpy 0.238401 Eh
Thermal correction to Gibbs Free Energy 0.182144 Eh
Sum of electronic and zero-point Energies -665.354966 Eh
Sum of electronic and thermal Energies -665.340623 Eh
Sum of electronic and thermal Enthalpies -665.339678 Eh
Sum of electronic and thermal Free Energies -665.395936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1807 2.3415 0.2579 2.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4242 -91.0037 -91.7679 -3.6969 1.3981 -0.4843

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