GENERAL INFO

Title: 000251391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O4
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: -775.600432889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8209 -0.4695 -0.8266 6.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3256 -92.9249 -84.9402 -14.6685 -2.6801 -2.1296

JOB |

Energies

Energy Value Units
SCF Done: -775.600436631 Eh
Zero-point correction 0.195977 Eh
Thermal correction to Energy 0.211019 Eh
Thermal correction to Enthalpy 0.211963 Eh
Thermal correction to Gibbs Free Energy 0.151942 Eh
Sum of electronic and zero-point Energies -775.404460 Eh
Sum of electronic and thermal Energies -775.389418 Eh
Sum of electronic and thermal Enthalpies -775.388474 Eh
Sum of electronic and thermal Free Energies -775.448494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8223 0.6287 -0.6995 6.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6889 -93.6009 -84.7629 -14.8850 1.9478 1.7871

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