GENERAL INFO

Title: 000139136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: -571.007555000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5554 1.8965 0.0167 1.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6410 -77.3673 -78.3879 4.6146 -1.3667 -0.5667

JOB |

Energies

Energy Value Units
SCF Done: -571.007563246 Eh
Zero-point correction 0.179285 Eh
Thermal correction to Energy 0.189651 Eh
Thermal correction to Enthalpy 0.190595 Eh
Thermal correction to Gibbs Free Energy 0.142458 Eh
Sum of electronic and zero-point Energies -570.828278 Eh
Sum of electronic and thermal Energies -570.817913 Eh
Sum of electronic and thermal Enthalpies -570.816969 Eh
Sum of electronic and thermal Free Energies -570.865105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5846 -1.8877 0.0058 1.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6822 -77.5407 -78.3697 3.9815 1.5139 0.5905

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