GENERAL INFO

Title: 000201713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 2
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: -756.636748116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5967 0.8798 0.0074 9.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3026 -90.3941 -95.7055 0.7399 0.0628 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -756.636748617 Eh
Zero-point correction 0.212890 Eh
Thermal correction to Energy 0.228729 Eh
Thermal correction to Enthalpy 0.229673 Eh
Thermal correction to Gibbs Free Energy 0.167870 Eh
Sum of electronic and zero-point Energies -756.423859 Eh
Sum of electronic and thermal Energies -756.408020 Eh
Sum of electronic and thermal Enthalpies -756.407076 Eh
Sum of electronic and thermal Free Energies -756.468879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5960 -0.8870 -0.0062 9.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2722 -90.3397 -95.7055 -0.5451 -0.0607 -0.0078

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