GENERAL INFO

Title: 000299205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4O4
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: -910.748836885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7453 1.0280 0.8082 4.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4307 -112.1320 -95.1392 6.2402 -5.6810 0.3749

JOB |

Energies

Energy Value Units
SCF Done: -910.748874545 Eh
Zero-point correction 0.295728 Eh
Thermal correction to Energy 0.314784 Eh
Thermal correction to Enthalpy 0.315728 Eh
Thermal correction to Gibbs Free Energy 0.246978 Eh
Sum of electronic and zero-point Energies -910.453146 Eh
Sum of electronic and thermal Energies -910.434091 Eh
Sum of electronic and thermal Enthalpies -910.433146 Eh
Sum of electronic and thermal Free Energies -910.501897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9123 -0.2926 0.1239 4.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7720 -96.6036 -109.4835 5.7289 7.2599 1.1288

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