GENERAL INFO

Title: 000029222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -571.371819772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5529 3.6338 -0.0362 9.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0964 -62.3081 -76.0559 -9.9075 -0.1825 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -571.371818361 Eh
Zero-point correction 0.191636 Eh
Thermal correction to Energy 0.202757 Eh
Thermal correction to Enthalpy 0.203701 Eh
Thermal correction to Gibbs Free Energy 0.153562 Eh
Sum of electronic and zero-point Energies -571.180182 Eh
Sum of electronic and thermal Energies -571.169061 Eh
Sum of electronic and thermal Enthalpies -571.168117 Eh
Sum of electronic and thermal Free Energies -571.218256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4017 3.6523 0.0547 9.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3036 -62.6073 -76.0553 9.5536 -0.2530 0.0155

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