GENERAL INFO

Title: 000171617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -778.029916467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6239 -0.2762 0.0647 0.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3329 -89.7077 -89.1001 -2.8006 -11.1798 0.7786

JOB |

Energies

Energy Value Units
SCF Done: -778.029882606 Eh
Zero-point correction 0.237693 Eh
Thermal correction to Energy 0.255870 Eh
Thermal correction to Enthalpy 0.256815 Eh
Thermal correction to Gibbs Free Energy 0.189627 Eh
Sum of electronic and zero-point Energies -777.792190 Eh
Sum of electronic and thermal Energies -777.774012 Eh
Sum of electronic and thermal Enthalpies -777.773068 Eh
Sum of electronic and thermal Free Energies -777.840255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6257 -0.2724 -0.0636 0.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1131 -89.5721 -90.3782 3.9881 -10.3541 -0.5017

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