GENERAL INFO

Title: 000278193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O7
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: -1001.13866950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3470 3.2165 -0.4693 3.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3857 -108.9897 -107.7688 -13.9174 0.3369 -0.9281

JOB |

Energies

Energy Value Units
SCF Done: -1001.13868458 Eh
Zero-point correction 0.211791 Eh
Thermal correction to Energy 0.228746 Eh
Thermal correction to Enthalpy 0.229691 Eh
Thermal correction to Gibbs Free Energy 0.166633 Eh
Sum of electronic and zero-point Energies -1000.926893 Eh
Sum of electronic and thermal Energies -1000.909938 Eh
Sum of electronic and thermal Enthalpies -1000.908994 Eh
Sum of electronic and thermal Free Energies -1000.972051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1616 3.1272 0.9385 3.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6007 -111.0237 -107.4270 13.4806 2.1516 0.8558

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