GENERAL INFO

Title: 000127249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 5
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: -891.218112365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1779 0.5939 -3.7098 4.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1888 -100.4298 -107.7695 -3.6656 4.1474 2.5800

JOB |

Energies

Energy Value Units
SCF Done: -891.218066468 Eh
Zero-point correction 0.246495 Eh
Thermal correction to Energy 0.265938 Eh
Thermal correction to Enthalpy 0.266882 Eh
Thermal correction to Gibbs Free Energy 0.196439 Eh
Sum of electronic and zero-point Energies -890.971572 Eh
Sum of electronic and thermal Energies -890.952128 Eh
Sum of electronic and thermal Enthalpies -890.951184 Eh
Sum of electronic and thermal Free Energies -891.021627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3714 -2.5810 2.5644 4.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4185 -102.2649 -105.4476 -1.3123 6.1246 4.0964

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