GENERAL INFO

Title: 000270750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O
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: -571.013717748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5063 -1.9296 0.0656 1.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3574 -76.5598 -78.3033 7.7499 0.2693 -0.0311

JOB |

Energies

Energy Value Units
SCF Done: -571.013715466 Eh
Zero-point correction 0.177754 Eh
Thermal correction to Energy 0.188836 Eh
Thermal correction to Enthalpy 0.189780 Eh
Thermal correction to Gibbs Free Energy 0.139636 Eh
Sum of electronic and zero-point Energies -570.835962 Eh
Sum of electronic and thermal Energies -570.824880 Eh
Sum of electronic and thermal Enthalpies -570.823935 Eh
Sum of electronic and thermal Free Energies -570.874079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4870 -1.9344 0.0689 1.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1786 -76.7407 -78.3022 7.4666 0.2950 -0.0292

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