GENERAL INFO

Title: 000109259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85441
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: -494.850916925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7045 -3.1963 1.1547 3.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0805 -59.0738 -71.5619 6.9965 -7.1141 -0.3364

JOB |

Energies

Energy Value Units
SCF Done: -494.850923334 Eh
Zero-point correction 0.167672 Eh
Thermal correction to Energy 0.177552 Eh
Thermal correction to Enthalpy 0.178496 Eh
Thermal correction to Gibbs Free Energy 0.131199 Eh
Sum of electronic and zero-point Energies -494.683251 Eh
Sum of electronic and thermal Energies -494.673371 Eh
Sum of electronic and thermal Enthalpies -494.672427 Eh
Sum of electronic and thermal Free Energies -494.719724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4534 -2.8820 -1.8800 3.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2219 -61.1854 -70.5436 -4.3475 -8.7671 2.3602

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