GENERAL INFO

Title: 000200206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -548.116426005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9499 3.9403 1.0754 6.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0652 -54.1651 -71.1126 10.8590 2.1113 -0.4508

JOB |

Energies

Energy Value Units
SCF Done: -548.116429115 Eh
Zero-point correction 0.152552 Eh
Thermal correction to Energy 0.162219 Eh
Thermal correction to Enthalpy 0.163163 Eh
Thermal correction to Gibbs Free Energy 0.117107 Eh
Sum of electronic and zero-point Energies -547.963878 Eh
Sum of electronic and thermal Energies -547.954210 Eh
Sum of electronic and thermal Enthalpies -547.953266 Eh
Sum of electronic and thermal Free Energies -547.999322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4715 3.8532 -1.2848 6.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.9158 -54.6326 -70.7710 -10.0174 2.8305 0.9956

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