GENERAL INFO

Title: 000159346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -642.374260434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6105 1.0416 -0.0927 1.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5109 -67.6653 -86.1307 -2.8825 1.4714 -3.3466

JOB |

Energies

Energy Value Units
SCF Done: -642.374265212 Eh
Zero-point correction 0.186791 Eh
Thermal correction to Energy 0.199409 Eh
Thermal correction to Enthalpy 0.200353 Eh
Thermal correction to Gibbs Free Energy 0.148358 Eh
Sum of electronic and zero-point Energies -642.187475 Eh
Sum of electronic and thermal Energies -642.174856 Eh
Sum of electronic and thermal Enthalpies -642.173912 Eh
Sum of electronic and thermal Free Energies -642.225908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5673 -1.1053 -0.0942 1.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8504 -68.0944 -86.1483 -3.3860 -1.5965 3.2310

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