GENERAL INFO

Title: 000232177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139395
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: -1017.57913969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1631 0.4793 -0.0010 2.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2831 -116.7231 -116.8755 6.4324 0.0144 -4.7021

JOB |

Energies

Energy Value Units
SCF Done: -1017.57919832 Eh
Zero-point correction 0.259678 Eh
Thermal correction to Energy 0.277113 Eh
Thermal correction to Enthalpy 0.278057 Eh
Thermal correction to Gibbs Free Energy 0.214122 Eh
Sum of electronic and zero-point Energies -1017.319520 Eh
Sum of electronic and thermal Energies -1017.302085 Eh
Sum of electronic and thermal Enthalpies -1017.301141 Eh
Sum of electronic and thermal Free Energies -1017.365076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1361 0.5827 0.0790 2.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2591 -118.7296 -115.5322 -6.6675 -1.0933 4.4676

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