GENERAL INFO

Title: 000090640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65193
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: -532.937527098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4941 2.0502 -0.0424 3.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4185 -60.5695 -74.2121 5.2003 0.1460 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -532.937517538 Eh
Zero-point correction 0.171861 Eh
Thermal correction to Energy 0.183922 Eh
Thermal correction to Enthalpy 0.184866 Eh
Thermal correction to Gibbs Free Energy 0.132828 Eh
Sum of electronic and zero-point Energies -532.765656 Eh
Sum of electronic and thermal Energies -532.753595 Eh
Sum of electronic and thermal Enthalpies -532.752651 Eh
Sum of electronic and thermal Free Energies -532.804690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 -1.9862 0.0426 3.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6892 -61.0294 -74.2127 -5.5967 -0.1894 0.0319

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