GENERAL INFO

Title: 000021379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14360
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: -456.870501751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1939 -1.6243 -0.0091 1.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6781 -43.8734 -66.1032 -1.7357 0.0111 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -456.870500456 Eh
Zero-point correction 0.161981 Eh
Thermal correction to Energy 0.172734 Eh
Thermal correction to Enthalpy 0.173678 Eh
Thermal correction to Gibbs Free Energy 0.126811 Eh
Sum of electronic and zero-point Energies -456.708520 Eh
Sum of electronic and thermal Energies -456.697767 Eh
Sum of electronic and thermal Enthalpies -456.696822 Eh
Sum of electronic and thermal Free Energies -456.743689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1896 -1.6248 0.0091 1.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6760 -44.0726 -66.1032 1.7642 0.0107 0.0174

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