GENERAL INFO

Title: 000259450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N3O4
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: -739.901886364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4353 -2.7654 0.5248 3.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6934 -79.6032 -94.3128 -0.6205 0.5072 -7.4801

JOB |

Energies

Energy Value Units
SCF Done: -739.901902920 Eh
Zero-point correction 0.233336 Eh
Thermal correction to Energy 0.249954 Eh
Thermal correction to Enthalpy 0.250898 Eh
Thermal correction to Gibbs Free Energy 0.186348 Eh
Sum of electronic and zero-point Energies -739.668567 Eh
Sum of electronic and thermal Energies -739.651949 Eh
Sum of electronic and thermal Enthalpies -739.651005 Eh
Sum of electronic and thermal Free Energies -739.715555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1138 2.9448 0.2671 3.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2161 -78.9722 -95.3613 -2.7364 1.4545 6.0290

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