GENERAL INFO

Title: 000137992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70564
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: -456.810926982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3235 3.8649 0.7379 3.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3845 -62.3321 -62.7213 3.2507 -0.0817 -2.1635

JOB |

Energies

Energy Value Units
SCF Done: -456.810931026 Eh
Zero-point correction 0.162354 Eh
Thermal correction to Energy 0.171716 Eh
Thermal correction to Enthalpy 0.172660 Eh
Thermal correction to Gibbs Free Energy 0.128299 Eh
Sum of electronic and zero-point Energies -456.648577 Eh
Sum of electronic and thermal Energies -456.639215 Eh
Sum of electronic and thermal Enthalpies -456.638271 Eh
Sum of electronic and thermal Free Energies -456.682632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3729 -3.8204 0.9227 3.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3639 -62.0868 -62.8827 2.6025 -0.2871 1.9959

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