GENERAL INFO

Title: 000280310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2
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: -646.134197985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8841 2.3330 0.1242 9.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7646 -73.9686 -83.9413 -1.6354 -0.2671 1.2832

JOB |

Energies

Energy Value Units
SCF Done: -646.134200631 Eh
Zero-point correction 0.184589 Eh
Thermal correction to Energy 0.196638 Eh
Thermal correction to Enthalpy 0.197582 Eh
Thermal correction to Gibbs Free Energy 0.145392 Eh
Sum of electronic and zero-point Energies -645.949611 Eh
Sum of electronic and thermal Energies -645.937563 Eh
Sum of electronic and thermal Enthalpies -645.936619 Eh
Sum of electronic and thermal Free Energies -645.988809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8839 2.2909 -0.4664 9.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7733 -73.7355 -84.0791 -1.5755 0.1516 -0.4709

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