GENERAL INFO

Title: 000244284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O
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: -531.810989950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8731 -1.7705 0.0040 1.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4899 -60.3017 -75.2099 -11.8525 -0.0006 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -531.810981388 Eh
Zero-point correction 0.153440 Eh
Thermal correction to Energy 0.162884 Eh
Thermal correction to Enthalpy 0.163828 Eh
Thermal correction to Gibbs Free Energy 0.119322 Eh
Sum of electronic and zero-point Energies -531.657541 Eh
Sum of electronic and thermal Energies -531.648097 Eh
Sum of electronic and thermal Enthalpies -531.647153 Eh
Sum of electronic and thermal Free Energies -531.691659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8210 1.7952 0.0046 1.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3070 -59.7442 -75.2100 -11.8073 -0.0024 0.0202

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