GENERAL INFO

Title: 000097612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -643.529264834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3349 3.4055 -0.4817 8.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0706 -84.9842 -85.6407 -12.0358 4.7240 -0.6511

JOB |

Energies

Energy Value Units
SCF Done: -643.529262958 Eh
Zero-point correction 0.205764 Eh
Thermal correction to Energy 0.219453 Eh
Thermal correction to Enthalpy 0.220397 Eh
Thermal correction to Gibbs Free Energy 0.164494 Eh
Sum of electronic and zero-point Energies -643.323499 Eh
Sum of electronic and thermal Energies -643.309810 Eh
Sum of electronic and thermal Enthalpies -643.308866 Eh
Sum of electronic and thermal Free Energies -643.364769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8707 -1.9185 -0.0061 8.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9867 -78.4564 -86.0186 -14.6190 -0.0296 -0.0284

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