GENERAL INFO

Title: 000104722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87004
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: -494.923155822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9870 1.6430 0.1164 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4857 -65.5195 -64.2591 1.6212 -0.3290 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -494.923137145 Eh
Zero-point correction 0.164570 Eh
Thermal correction to Energy 0.175162 Eh
Thermal correction to Enthalpy 0.176106 Eh
Thermal correction to Gibbs Free Energy 0.127835 Eh
Sum of electronic and zero-point Energies -494.758567 Eh
Sum of electronic and thermal Energies -494.747975 Eh
Sum of electronic and thermal Enthalpies -494.747031 Eh
Sum of electronic and thermal Free Energies -494.795302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1352 -1.3431 0.0209 3.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8386 -65.9085 -64.2349 -1.5801 -0.0969 -0.0143

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