GENERAL INFO

Title: 000128709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -739.951868150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1977 1.7185 -0.9075 6.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8332 -71.4523 -86.9227 -1.6092 1.1189 -7.1949

JOB |

Energies

Energy Value Units
SCF Done: -739.951882066 Eh
Zero-point correction 0.234707 Eh
Thermal correction to Energy 0.250675 Eh
Thermal correction to Enthalpy 0.251619 Eh
Thermal correction to Gibbs Free Energy 0.190978 Eh
Sum of electronic and zero-point Energies -739.717175 Eh
Sum of electronic and thermal Energies -739.701207 Eh
Sum of electronic and thermal Enthalpies -739.700263 Eh
Sum of electronic and thermal Free Energies -739.760905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2212 1.5849 0.9860 6.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6274 -71.0696 -87.3999 1.4242 1.1181 6.6090

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