GENERAL INFO

Title: 000063385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43742
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: -571.072150155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7642 1.1744 0.1209 1.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3448 -82.8841 -78.1252 -7.2882 1.6107 -0.8938

JOB |

Energies

Energy Value Units
SCF Done: -571.072133298 Eh
Zero-point correction 0.181430 Eh
Thermal correction to Energy 0.192110 Eh
Thermal correction to Enthalpy 0.193054 Eh
Thermal correction to Gibbs Free Energy 0.144823 Eh
Sum of electronic and zero-point Energies -570.890703 Eh
Sum of electronic and thermal Energies -570.880024 Eh
Sum of electronic and thermal Enthalpies -570.879079 Eh
Sum of electronic and thermal Free Energies -570.927311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7499 1.1792 0.1590 1.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7782 -82.5871 -78.1810 -7.5288 1.5209 -1.1611

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