GENERAL INFO

Title: 000097050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -816.136762767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3181 1.5801 0.7488 3.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1327 -95.6574 -97.5968 -1.4150 22.6309 -2.9433

JOB |

Energies

Energy Value Units
SCF Done: -816.136734524 Eh
Zero-point correction 0.248689 Eh
Thermal correction to Energy 0.265563 Eh
Thermal correction to Enthalpy 0.266508 Eh
Thermal correction to Gibbs Free Energy 0.198513 Eh
Sum of electronic and zero-point Energies -815.888046 Eh
Sum of electronic and thermal Energies -815.871171 Eh
Sum of electronic and thermal Enthalpies -815.870227 Eh
Sum of electronic and thermal Free Energies -815.938222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1455 0.7613 1.8958 3.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8228 -99.1050 -95.4314 -22.3597 2.6073 -0.0944

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