GENERAL INFO

Title: 000117602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89425
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: -456.879458165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4011 -1.6323 0.0026 3.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8764 -68.7499 -61.0159 -0.8542 0.0233 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -456.879470398 Eh
Zero-point correction 0.162426 Eh
Thermal correction to Energy 0.171244 Eh
Thermal correction to Enthalpy 0.172188 Eh
Thermal correction to Gibbs Free Energy 0.128925 Eh
Sum of electronic and zero-point Energies -456.717044 Eh
Sum of electronic and thermal Energies -456.708227 Eh
Sum of electronic and thermal Enthalpies -456.707283 Eh
Sum of electronic and thermal Free Energies -456.750546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3597 -1.7161 0.0109 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4153 -68.6469 -61.0160 1.6459 -0.0076 0.0205

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