GENERAL INFO

Title: 000283408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178583
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: -571.018041203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1080 3.5540 0.0559 4.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1652 -75.9240 -78.2209 -12.3932 0.3076 0.0454

JOB |

Energies

Energy Value Units
SCF Done: -571.018034520 Eh
Zero-point correction 0.177709 Eh
Thermal correction to Energy 0.188703 Eh
Thermal correction to Enthalpy 0.189648 Eh
Thermal correction to Gibbs Free Energy 0.140122 Eh
Sum of electronic and zero-point Energies -570.840325 Eh
Sum of electronic and thermal Energies -570.829331 Eh
Sum of electronic and thermal Enthalpies -570.828387 Eh
Sum of electronic and thermal Free Energies -570.877913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0173 -3.6060 0.0652 4.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5411 -77.0512 -78.2196 -12.1149 -0.3150 -0.0399

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