GENERAL INFO

Title: 000280770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176364
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: -870.219096125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6019 -0.9251 3.4584 4.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7976 -104.4298 -91.4955 -15.1846 -15.8296 10.4591

JOB |

Energies

Energy Value Units
SCF Done: -870.219120140 Eh
Zero-point correction 0.241676 Eh
Thermal correction to Energy 0.259357 Eh
Thermal correction to Enthalpy 0.260301 Eh
Thermal correction to Gibbs Free Energy 0.193418 Eh
Sum of electronic and zero-point Energies -869.977444 Eh
Sum of electronic and thermal Energies -869.959763 Eh
Sum of electronic and thermal Enthalpies -869.958819 Eh
Sum of electronic and thermal Free Energies -870.025702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6063 -2.1993 -2.8209 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6647 -83.9946 -108.5110 20.5072 -1.6583 4.2765

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