GENERAL INFO

Title: 000108519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85931
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: -494.864095577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4264 -0.5966 0.0001 3.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0977 -57.5282 -67.3322 6.7330 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -494.864095912 Eh
Zero-point correction 0.166598 Eh
Thermal correction to Energy 0.177244 Eh
Thermal correction to Enthalpy 0.178189 Eh
Thermal correction to Gibbs Free Energy 0.129324 Eh
Sum of electronic and zero-point Energies -494.697498 Eh
Sum of electronic and thermal Energies -494.686851 Eh
Sum of electronic and thermal Enthalpies -494.685907 Eh
Sum of electronic and thermal Free Energies -494.734772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4240 -0.6103 0.0001 3.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5694 -57.5877 -67.3323 6.9222 -0.0003 -0.0008

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