GENERAL INFO

Title: 000210950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N2O2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -645.281742024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9406 -1.4290 0.0024 12.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8485 -54.6324 -79.7029 0.9947 -0.0020 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -645.281760473 Eh
Zero-point correction 0.175399 Eh
Thermal correction to Energy 0.186546 Eh
Thermal correction to Enthalpy 0.187490 Eh
Thermal correction to Gibbs Free Energy 0.138013 Eh
Sum of electronic and zero-point Energies -645.106361 Eh
Sum of electronic and thermal Energies -645.095214 Eh
Sum of electronic and thermal Enthalpies -645.094270 Eh
Sum of electronic and thermal Free Energies -645.143747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0189 -0.8270 0.0020 12.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6036 -54.7700 -79.7025 0.5215 -0.0010 0.0006

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