GENERAL INFO

Title: 000082110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -494.922869833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3948 -1.4211 -1.1105 2.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1326 -61.0231 -68.3668 -1.3053 -0.0841 -4.0614

JOB |

Energies

Energy Value Units
SCF Done: -494.922864966 Eh
Zero-point correction 0.168371 Eh
Thermal correction to Energy 0.179357 Eh
Thermal correction to Enthalpy 0.180301 Eh
Thermal correction to Gibbs Free Energy 0.131315 Eh
Sum of electronic and zero-point Energies -494.754494 Eh
Sum of electronic and thermal Energies -494.743508 Eh
Sum of electronic and thermal Enthalpies -494.742564 Eh
Sum of electronic and thermal Free Energies -494.791550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2781 -1.4812 -1.1708 2.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6777 -61.1967 -68.5787 -0.9680 0.4868 -4.0808

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