GENERAL INFO

Title: 000295886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2
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: -647.263967618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1614 0.0003 1.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6349 -75.3572 -86.0987 -0.0001 0.2577 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -647.263966600 Eh
Zero-point correction 0.200365 Eh
Thermal correction to Energy 0.213264 Eh
Thermal correction to Enthalpy 0.214208 Eh
Thermal correction to Gibbs Free Energy 0.159217 Eh
Sum of electronic and zero-point Energies -647.063602 Eh
Sum of electronic and thermal Energies -647.050703 Eh
Sum of electronic and thermal Enthalpies -647.049758 Eh
Sum of electronic and thermal Free Energies -647.104750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1614 0.0002 1.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6301 -75.3260 -86.1037 0.0000 0.0080 0.0021

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