GENERAL INFO

Title: 000152744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 5 O 2
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: -698.932592196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1448 -2.5330 -0.7317 2.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6312 -107.5909 -82.0358 -9.2883 -5.1765 -1.6512

JOB |

Energies

Energy Value Units
SCF Done: -698.932592815 Eh
Zero-point correction 0.233557 Eh
Thermal correction to Energy 0.249987 Eh
Thermal correction to Enthalpy 0.250931 Eh
Thermal correction to Gibbs Free Energy 0.187178 Eh
Sum of electronic and zero-point Energies -698.699036 Eh
Sum of electronic and thermal Energies -698.682606 Eh
Sum of electronic and thermal Enthalpies -698.681662 Eh
Sum of electronic and thermal Free Energies -698.745415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1878 -2.5294 -0.7342 2.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9888 -107.2282 -82.0615 -10.0657 -5.2806 -1.6237

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