GENERAL INFO

Title: 000111104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -817.345804931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7925 -0.5745 -1.1642 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9216 -95.4605 -95.8877 8.8566 -19.5287 0.7696

JOB |

Energies

Energy Value Units
SCF Done: -817.345800961 Eh
Zero-point correction 0.268163 Eh
Thermal correction to Energy 0.286958 Eh
Thermal correction to Enthalpy 0.287902 Eh
Thermal correction to Gibbs Free Energy 0.219017 Eh
Sum of electronic and zero-point Energies -817.077638 Eh
Sum of electronic and thermal Energies -817.058843 Eh
Sum of electronic and thermal Enthalpies -817.057899 Eh
Sum of electronic and thermal Free Energies -817.126783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8309 0.8111 -0.8999 3.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9186 -98.2967 -95.0390 21.3858 2.5792 -0.6692

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