GENERAL INFO

Title: 000078569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -493.742763389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 1.9118 -1.1350 2.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2274 -61.8044 -64.0702 -1.8433 -1.7752 -0.4774

JOB |

Energies

Energy Value Units
SCF Done: -493.742768543 Eh
Zero-point correction 0.148027 Eh
Thermal correction to Energy 0.156819 Eh
Thermal correction to Enthalpy 0.157764 Eh
Thermal correction to Gibbs Free Energy 0.113822 Eh
Sum of electronic and zero-point Energies -493.594742 Eh
Sum of electronic and thermal Energies -493.585949 Eh
Sum of electronic and thermal Enthalpies -493.585005 Eh
Sum of electronic and thermal Free Energies -493.628946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0973 2.1232 0.6529 2.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5153 -61.6410 -63.9958 1.6766 -2.1839 -0.1857

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