GENERAL INFO

Title: 000239051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N6O2
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: -866.059191442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7092 -3.8083 8.2005 10.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6905 -105.7028 -114.8976 -11.5132 15.9473 4.6280

JOB |

Energies

Energy Value Units
SCF Done: -866.059196341 Eh
Zero-point correction 0.224660 Eh
Thermal correction to Energy 0.241849 Eh
Thermal correction to Enthalpy 0.242793 Eh
Thermal correction to Gibbs Free Energy 0.177835 Eh
Sum of electronic and zero-point Energies -865.834537 Eh
Sum of electronic and thermal Energies -865.817347 Eh
Sum of electronic and thermal Enthalpies -865.816403 Eh
Sum of electronic and thermal Free Energies -865.881361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5733 6.0964 -1.9166 10.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0026 -99.8374 -104.0993 -13.6322 9.6205 -0.7793

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