GENERAL INFO

Title: 000150625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 5
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: -904.896215027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9915 0.2785 -1.7963 5.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9832 -101.2348 -100.0230 17.0333 -4.0637 -2.1044

JOB |

Energies

Energy Value Units
SCF Done: -904.896154222 Eh
Zero-point correction 0.196857 Eh
Thermal correction to Energy 0.212181 Eh
Thermal correction to Enthalpy 0.213126 Eh
Thermal correction to Gibbs Free Energy 0.152583 Eh
Sum of electronic and zero-point Energies -904.699298 Eh
Sum of electronic and thermal Energies -904.683973 Eh
Sum of electronic and thermal Enthalpies -904.683029 Eh
Sum of electronic and thermal Free Energies -904.743572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0580 0.6700 1.4770 5.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2180 -95.9512 -98.9349 -17.0477 4.9691 -3.8953

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