GENERAL INFO

Title: 000278753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O4
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: -1017.55776435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3154 -3.4220 0.2044 4.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0841 -118.3199 -117.6384 12.6333 3.9225 -4.8288

JOB |

Energies

Energy Value Units
SCF Done: -1017.55776035 Eh
Zero-point correction 0.260037 Eh
Thermal correction to Energy 0.277525 Eh
Thermal correction to Enthalpy 0.278469 Eh
Thermal correction to Gibbs Free Energy 0.214500 Eh
Sum of electronic and zero-point Energies -1017.297723 Eh
Sum of electronic and thermal Energies -1017.280235 Eh
Sum of electronic and thermal Enthalpies -1017.279291 Eh
Sum of electronic and thermal Free Energies -1017.343260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1939 2.6221 -2.3805 4.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1880 -114.2180 -122.0999 5.5015 -11.9221 0.4358

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