GENERAL INFO

Title: 000097419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63058
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: -570.955729467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1518 -1.6670 0.0003 5.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7996 -74.7077 -68.9351 6.1696 -0.0029 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -570.955732829 Eh
Zero-point correction 0.176080 Eh
Thermal correction to Energy 0.188977 Eh
Thermal correction to Enthalpy 0.189922 Eh
Thermal correction to Gibbs Free Energy 0.131834 Eh
Sum of electronic and zero-point Energies -570.779653 Eh
Sum of electronic and thermal Energies -570.766755 Eh
Sum of electronic and thermal Enthalpies -570.765811 Eh
Sum of electronic and thermal Free Energies -570.823898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1314 1.7287 -0.0051 5.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5528 -74.9918 -68.9352 -6.6141 0.0210 0.0150

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