GENERAL INFO

Title: 000071268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 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: -909.359666885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1694 -0.6501 1.3280 1.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9147 -119.2871 -109.2048 4.9436 5.9030 1.8284

JOB |

Energies

Energy Value Units
SCF Done: -909.359677227 Eh
Zero-point correction 0.265069 Eh
Thermal correction to Energy 0.285055 Eh
Thermal correction to Enthalpy 0.285999 Eh
Thermal correction to Gibbs Free Energy 0.214368 Eh
Sum of electronic and zero-point Energies -909.094609 Eh
Sum of electronic and thermal Energies -909.074622 Eh
Sum of electronic and thermal Enthalpies -909.073678 Eh
Sum of electronic and thermal Free Energies -909.145309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 -0.9893 1.0966 1.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2454 -119.3231 -108.1176 3.4800 7.6222 -1.3171

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