GENERAL INFO

Title: 000108141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -455.613925958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3641 -1.5806 -0.4648 1.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8056 -57.0249 -57.3859 5.5182 0.9867 -1.0228

JOB |

Energies

Energy Value Units
SCF Done: -455.613921039 Eh
Zero-point correction 0.139037 Eh
Thermal correction to Energy 0.148199 Eh
Thermal correction to Enthalpy 0.149143 Eh
Thermal correction to Gibbs Free Energy 0.104192 Eh
Sum of electronic and zero-point Energies -455.474884 Eh
Sum of electronic and thermal Energies -455.465722 Eh
Sum of electronic and thermal Enthalpies -455.464778 Eh
Sum of electronic and thermal Free Energies -455.509729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3414 1.4584 0.7770 1.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9948 -56.4799 -57.6465 -5.0869 -2.0410 -0.7035

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