GENERAL INFO

Title: 000101466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -532.955235319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7800 -2.9740 0.9687 4.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5891 -68.7798 -71.4904 -7.6416 1.6370 1.2608

JOB |

Energies

Energy Value Units
SCF Done: -532.955236201 Eh
Zero-point correction 0.174217 Eh
Thermal correction to Energy 0.184988 Eh
Thermal correction to Enthalpy 0.185933 Eh
Thermal correction to Gibbs Free Energy 0.135478 Eh
Sum of electronic and zero-point Energies -532.781019 Eh
Sum of electronic and thermal Energies -532.770248 Eh
Sum of electronic and thermal Enthalpies -532.769304 Eh
Sum of electronic and thermal Free Energies -532.819759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7824 -2.9661 -0.9861 4.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2884 -68.8668 -71.5551 7.1901 1.5464 -1.3261

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