GENERAL INFO

Title: 000004021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 1
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: -571.032839736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0368 2.0454 -0.1535 3.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6976 -80.9104 -78.2078 1.9186 0.0044 0.3325

JOB |

Energies

Energy Value Units
SCF Done: -571.032829497 Eh
Zero-point correction 0.179222 Eh
Thermal correction to Energy 0.190306 Eh
Thermal correction to Enthalpy 0.191251 Eh
Thermal correction to Gibbs Free Energy 0.141923 Eh
Sum of electronic and zero-point Energies -570.853608 Eh
Sum of electronic and thermal Energies -570.842523 Eh
Sum of electronic and thermal Enthalpies -570.841579 Eh
Sum of electronic and thermal Free Energies -570.890907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0557 -2.0230 0.0078 3.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2649 -80.8343 -78.1737 -1.5704 -0.0031 0.0465

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