GENERAL INFO

Title: 000202690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121153
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: -493.680341236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0234 0.2468 -2.2560 2.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6385 -68.5673 -68.0404 11.3982 -3.2981 3.9737

JOB |

Energies

Energy Value Units
SCF Done: -493.680345619 Eh
Zero-point correction 0.145618 Eh
Thermal correction to Energy 0.155002 Eh
Thermal correction to Enthalpy 0.155946 Eh
Thermal correction to Gibbs Free Energy 0.110180 Eh
Sum of electronic and zero-point Energies -493.534728 Eh
Sum of electronic and thermal Energies -493.525344 Eh
Sum of electronic and thermal Enthalpies -493.524400 Eh
Sum of electronic and thermal Free Energies -493.570166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7791 -1.1263 2.0789 2.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3979 -70.4722 -64.9831 -12.4995 0.0449 1.0936

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