GENERAL INFO

Title: 000288718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183926
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: -870.204054805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6718 0.1297 0.2381 4.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0990 -101.9033 -90.0722 -10.1136 -0.4226 -5.2878

JOB |

Energies

Energy Value Units
SCF Done: -870.204026291 Eh
Zero-point correction 0.243885 Eh
Thermal correction to Energy 0.260547 Eh
Thermal correction to Enthalpy 0.261492 Eh
Thermal correction to Gibbs Free Energy 0.198286 Eh
Sum of electronic and zero-point Energies -869.960141 Eh
Sum of electronic and thermal Energies -869.943479 Eh
Sum of electronic and thermal Enthalpies -869.942535 Eh
Sum of electronic and thermal Free Energies -870.005740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6229 -0.4560 0.5686 4.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9813 -101.7043 -89.0893 -9.7874 -1.3927 3.1066

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