GENERAL INFO

Title: 000243377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147738
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: -570.992039681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8361 -5.1622 1.2942 5.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0987 -76.0794 -80.6347 -4.3261 -0.3323 2.1850

JOB |

Energies

Energy Value Units
SCF Done: -570.992042925 Eh
Zero-point correction 0.177575 Eh
Thermal correction to Energy 0.189515 Eh
Thermal correction to Enthalpy 0.190459 Eh
Thermal correction to Gibbs Free Energy 0.138362 Eh
Sum of electronic and zero-point Energies -570.814468 Eh
Sum of electronic and thermal Energies -570.802528 Eh
Sum of electronic and thermal Enthalpies -570.801584 Eh
Sum of electronic and thermal Free Energies -570.853681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7978 -5.1702 1.2865 5.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8892 -76.5128 -80.6437 -3.7606 -0.3747 2.2373

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