GENERAL INFO

Title: 000091947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58729
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: -494.928853954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1458 1.6367 -0.0556 1.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4588 -65.6420 -64.2041 -7.3692 -0.2459 0.4791

JOB |

Energies

Energy Value Units
SCF Done: -494.928854114 Eh
Zero-point correction 0.165048 Eh
Thermal correction to Energy 0.175485 Eh
Thermal correction to Enthalpy 0.176429 Eh
Thermal correction to Gibbs Free Energy 0.128653 Eh
Sum of electronic and zero-point Energies -494.763806 Eh
Sum of electronic and thermal Energies -494.753369 Eh
Sum of electronic and thermal Enthalpies -494.752425 Eh
Sum of electronic and thermal Free Energies -494.800201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1120 -1.6393 0.0537 1.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0918 -65.8769 -64.2222 7.3354 0.3906 -0.0522

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