GENERAL INFO

Title: 000286622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1017.56294808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1234 -4.5264 3.6807 11.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9416 -110.7383 -113.1598 32.7216 -13.8417 4.1135

JOB |

Energies

Energy Value Units
SCF Done: -1017.56291184 Eh
Zero-point correction 0.258854 Eh
Thermal correction to Energy 0.277200 Eh
Thermal correction to Enthalpy 0.278144 Eh
Thermal correction to Gibbs Free Energy 0.211636 Eh
Sum of electronic and zero-point Energies -1017.304058 Eh
Sum of electronic and thermal Energies -1017.285712 Eh
Sum of electronic and thermal Enthalpies -1017.284768 Eh
Sum of electronic and thermal Free Energies -1017.351276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2283 5.6036 -0.6978 11.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4690 -113.6028 -108.1108 -35.1327 -7.0501 2.9651

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