GENERAL INFO

Title: 000146773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 4
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: -776.712687763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 -5.6909 -1.6564 6.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3764 -91.5840 -84.7500 -10.6193 -17.0918 2.0614

JOB |

Energies

Energy Value Units
SCF Done: -776.712679632 Eh
Zero-point correction 0.217962 Eh
Thermal correction to Energy 0.233668 Eh
Thermal correction to Enthalpy 0.234612 Eh
Thermal correction to Gibbs Free Energy 0.171149 Eh
Sum of electronic and zero-point Energies -776.494717 Eh
Sum of electronic and thermal Energies -776.479012 Eh
Sum of electronic and thermal Enthalpies -776.478068 Eh
Sum of electronic and thermal Free Energies -776.541530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8344 -6.0032 0.0132 6.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2971 -92.3279 -85.8954 16.6742 -13.7375 -2.8999

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