GENERAL INFO

Title: 000258547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O2
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: -757.944687368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0919 -0.3118 -0.0682 0.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7451 -104.0988 -109.9987 -13.9857 -1.7543 -0.7876

JOB |

Energies

Energy Value Units
SCF Done: -757.944706358 Eh
Zero-point correction 0.235305 Eh
Thermal correction to Energy 0.252921 Eh
Thermal correction to Enthalpy 0.253866 Eh
Thermal correction to Gibbs Free Energy 0.189712 Eh
Sum of electronic and zero-point Energies -757.709402 Eh
Sum of electronic and thermal Energies -757.691785 Eh
Sum of electronic and thermal Enthalpies -757.690841 Eh
Sum of electronic and thermal Free Energies -757.754994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0517 0.3159 -0.0881 0.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3969 -105.3929 -107.9885 -11.6653 -8.3116 4.5170

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