GENERAL INFO

Title: 000271934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O5
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: -984.578871893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5501 -0.4362 3.7483 3.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6816 -128.3199 -111.0161 11.9765 -24.8741 -2.6808

JOB |

Energies

Energy Value Units
SCF Done: -984.578877721 Eh
Zero-point correction 0.274947 Eh
Thermal correction to Energy 0.293783 Eh
Thermal correction to Enthalpy 0.294727 Eh
Thermal correction to Gibbs Free Energy 0.228433 Eh
Sum of electronic and zero-point Energies -984.303931 Eh
Sum of electronic and thermal Energies -984.285095 Eh
Sum of electronic and thermal Enthalpies -984.284151 Eh
Sum of electronic and thermal Free Energies -984.350444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5968 1.3390 -3.5207 3.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4754 -124.9612 -114.4945 -18.9173 21.0153 -6.7240

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