GENERAL INFO

Title: 000103775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -666.750860773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3680 0.5534 1.8796 1.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0489 -73.8550 -90.6782 5.8092 -4.2170 1.1651

JOB |

Energies

Energy Value Units
SCF Done: -666.750864907 Eh
Zero-point correction 0.248232 Eh
Thermal correction to Energy 0.262388 Eh
Thermal correction to Enthalpy 0.263333 Eh
Thermal correction to Gibbs Free Energy 0.206040 Eh
Sum of electronic and zero-point Energies -666.502633 Eh
Sum of electronic and thermal Energies -666.488477 Eh
Sum of electronic and thermal Enthalpies -666.487532 Eh
Sum of electronic and thermal Free Energies -666.544825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0615 0.9662 1.7433 1.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6033 -75.1967 -89.1176 5.6578 -5.7206 -2.8343

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