GENERAL INFO

Title: 000280441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O4
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: -870.195762677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7368 0.4941 -1.2040 7.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0232 -105.5311 -93.3557 -3.5028 11.1525 3.0505

JOB |

Energies

Energy Value Units
SCF Done: -870.195781803 Eh
Zero-point correction 0.244570 Eh
Thermal correction to Energy 0.260718 Eh
Thermal correction to Enthalpy 0.261662 Eh
Thermal correction to Gibbs Free Energy 0.200877 Eh
Sum of electronic and zero-point Energies -869.951212 Eh
Sum of electronic and thermal Energies -869.935064 Eh
Sum of electronic and thermal Enthalpies -869.934120 Eh
Sum of electronic and thermal Free Energies -869.994905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7596 0.7199 -0.9059 7.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7198 -105.7904 -93.9271 -7.4620 6.7853 -3.6434

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