GENERAL INFO

Title: 000135538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -456.834775341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0311 -0.3378 -0.5062 5.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3706 -54.2430 -58.6441 4.5374 -3.1082 -0.1889

JOB |

Energies

Energy Value Units
SCF Done: -456.834748666 Eh
Zero-point correction 0.162237 Eh
Thermal correction to Energy 0.172730 Eh
Thermal correction to Enthalpy 0.173674 Eh
Thermal correction to Gibbs Free Energy 0.125873 Eh
Sum of electronic and zero-point Energies -456.672512 Eh
Sum of electronic and thermal Energies -456.662018 Eh
Sum of electronic and thermal Enthalpies -456.661074 Eh
Sum of electronic and thermal Free Energies -456.708876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0495 -0.1633 0.3988 5.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5020 -54.2342 -58.6961 -4.9625 -1.7085 -0.8816

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