GENERAL INFO

Title: 000199206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 2 O 2
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: -646.466138607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1148 1.2861 1.0849 4.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9913 -63.3670 -75.2658 4.0270 0.0993 -0.8699

JOB |

Energies

Energy Value Units
SCF Done: -646.466121707 Eh
Zero-point correction 0.193346 Eh
Thermal correction to Energy 0.206487 Eh
Thermal correction to Enthalpy 0.207431 Eh
Thermal correction to Gibbs Free Energy 0.152625 Eh
Sum of electronic and zero-point Energies -646.272775 Eh
Sum of electronic and thermal Energies -646.259635 Eh
Sum of electronic and thermal Enthalpies -646.258691 Eh
Sum of electronic and thermal Free Energies -646.313496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1356 1.1387 -1.0100 4.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9208 -63.4037 -75.3716 -4.0924 0.3996 0.4085

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