GENERAL INFO

Title: 000258512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O
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: -752.950223793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6592 7.1280 2.9293 10.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3574 -93.6069 -99.5143 7.9438 18.7194 -8.1753

JOB |

Energies

Energy Value Units
SCF Done: -752.950262349 Eh
Zero-point correction 0.217775 Eh
Thermal correction to Energy 0.233089 Eh
Thermal correction to Enthalpy 0.234033 Eh
Thermal correction to Gibbs Free Energy 0.175264 Eh
Sum of electronic and zero-point Energies -752.732488 Eh
Sum of electronic and thermal Energies -752.717173 Eh
Sum of electronic and thermal Enthalpies -752.716229 Eh
Sum of electronic and thermal Free Energies -752.774999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2680 -9.2468 -0.0839 10.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8412 -90.0224 -95.7880 16.3656 -17.0919 2.6277

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