GENERAL INFO

Title: 000252117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O3
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: -834.313727006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8589 5.7347 7.8152 9.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1705 -100.5368 -107.3441 18.4045 -0.8176 0.1713

JOB |

Energies

Energy Value Units
SCF Done: -834.313714075 Eh
Zero-point correction 0.264789 Eh
Thermal correction to Energy 0.283233 Eh
Thermal correction to Enthalpy 0.284177 Eh
Thermal correction to Gibbs Free Energy 0.215310 Eh
Sum of electronic and zero-point Energies -834.048925 Eh
Sum of electronic and thermal Energies -834.030481 Eh
Sum of electronic and thermal Enthalpies -834.029537 Eh
Sum of electronic and thermal Free Energies -834.098404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2005 -9.6184 0.2483 9.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9307 -102.1922 -105.5369 -11.8855 13.9330 0.7858

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