GENERAL INFO

Title: 000037209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23294
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: -456.867153076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2072 6.1154 -0.1537 6.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6924 -60.9960 -60.5026 10.4718 -0.0482 -0.3661

JOB |

Energies

Energy Value Units
SCF Done: -456.867166316 Eh
Zero-point correction 0.162511 Eh
Thermal correction to Energy 0.172416 Eh
Thermal correction to Enthalpy 0.173360 Eh
Thermal correction to Gibbs Free Energy 0.126474 Eh
Sum of electronic and zero-point Energies -456.704656 Eh
Sum of electronic and thermal Energies -456.694750 Eh
Sum of electronic and thermal Enthalpies -456.693806 Eh
Sum of electronic and thermal Free Energies -456.740692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2392 6.1048 0.2738 6.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7609 -61.8269 -60.5028 -10.5110 -0.0998 0.1089

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