GENERAL INFO

Title: 000295516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189800
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: -775.707828466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2794 -0.8030 -0.0497 1.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5496 -88.9182 -86.3146 -0.2162 -1.4415 10.6881

JOB |

Energies

Energy Value Units
SCF Done: -775.707826310 Eh
Zero-point correction 0.199140 Eh
Thermal correction to Energy 0.213632 Eh
Thermal correction to Enthalpy 0.214576 Eh
Thermal correction to Gibbs Free Energy 0.156853 Eh
Sum of electronic and zero-point Energies -775.508687 Eh
Sum of electronic and thermal Energies -775.494195 Eh
Sum of electronic and thermal Enthalpies -775.493250 Eh
Sum of electronic and thermal Free Energies -775.550973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1780 0.9315 0.1756 1.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0642 -83.3663 -92.6155 -4.5511 2.6952 -9.2826

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